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CHEMDIV-ZINC04194052
MMsINC code: MMs00932211
Type:
Neutral
Formula:
C
2
4
H
3
0
N
2
O
2
SMILES:
O(C)c1ccc(cc1)C(N(CC=C)c1ccccc1)C(=O)NC1CCCCC1
InChI:
InChI=1/C24H30N2O2/c1-3-18-26(21-12-8-5-9-13-21)23(19-14-16-22(28-2)17-15-19)24(27)25-20-10-6-4-7-11-20/h3,5,8-9,12-17,20,23H,1,4,6-7,10-11,18H2,2H3,(H,25,27)/t23-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=135.284 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 378.516 g/mol
logS: -5.27051
SlogP: 4.9733
Reactive groups: 0
Topological Properties
Globularity: 0.215031
Sterimol/B1: 2.49631
Sterimol/B2: 4.37317
Sterimol/B3: 5.73449
Sterimol/B4: 11.4293
Sterimol/L: 14.8382
Surface and Volume Properties
Accessible surface: 680.139
Positive charged surface: 461.119
Negative charged surface: 219.02
Volume: 393.75
Hydrophobic surface: 606.801
Hydrophilic surface: 73.338
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 0
Chiral centers: 1
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
: no related molecules available.