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CHEMDIV-ZINC04792843
MMsINC code: MMs00956619
Type:
Neutral
Formula:
C
2
7
H
3
4
N
4
O
2
SMILES:
O=C1N(C)C(C(c2c1cccc2)C(=O)NCCCN(CC)CC)c1c2c(n(c1)C)cccc2
InChI:
InChI=1/C27H34N4O2/c1-5-31(6-2)17-11-16-28-26(32)24-20-13-7-8-14-21(20)27(33)30(4)25(24)22-18-29(3)23-15-10-9-12-19(22)23/h7-10,12-15,18,24-25H,5-6,11,16-17H2,1-4H3,(H,28,32)/t24-,25+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=82.3521 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 446.595 g/mol
logS: -4.36191
SlogP: 4.3916
Reactive groups: 0
Topological Properties
Globularity: 0.114911
Sterimol/B1: 4.2566
Sterimol/B2: 4.57325
Sterimol/B3: 6.21972
Sterimol/B4: 7.83022
Sterimol/L: 18.8837
Surface and Volume Properties
Accessible surface: 780.527
Positive charged surface: 557.985
Negative charged surface: 219.416
Volume: 460.75
Hydrophobic surface: 678.879
Hydrophilic surface: 101.648
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
MMs00956620
CHEMDIV-ZINC04792843