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CHEMDIV-ZINC06915343
MMsINC code: MMs01060926
Type:
Neutral
Formula:
C
2
4
H
2
6
N
4
O
2
SMILES:
O=C1N(C=Cc2nc(C)c(cc12)C(=O)NCCC=1CCCCC=1)Cc1cccnc1
InChI:
InChI=1/C24H26N4O2/c1-17-20(23(29)26-12-9-18-6-3-2-4-7-18)14-21-22(27-17)10-13-28(24(21)30)16-19-8-5-11-25-15-19/h5-6,8,10-11,13-15H,2-4,7,9,12,16H2,1H3,(H,26,29)
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=81.3449 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 402.498 g/mol
logS: -3.6514
SlogP: 4.29842
Reactive groups: 0
Topological Properties
Globularity: 0.0475609
Sterimol/B1: 2.41997
Sterimol/B2: 2.94277
Sterimol/B3: 4.79081
Sterimol/B4: 10.1441
Sterimol/L: 19.9728
Surface and Volume Properties
Accessible surface: 706.123
Positive charged surface: 503.082
Negative charged surface: 203.041
Volume: 398.625
Hydrophobic surface: 595.78
Hydrophilic surface: 110.343
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 0
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.