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CHEMDIV-ZINC06797531
MMsINC code: MMs01026027
Type:
Neutral
Formula:
C
2
4
H
2
4
N
4
O
2
SMILES:
O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)NC1CCCc2c1cccc2
InChI:
InChI=1/C24H24N4O2/c29-22(26-19-10-3-8-17-7-1-2-9-18(17)19)13-6-16-28-23-20(11-4-14-25-23)27-15-5-12-21(27)24(28)30/h1-2,4-5,7,9,11-12,14-15,19H,3,6,8,10,13,16H2,(H,26,29)/t19-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=56.3979 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 400.482 g/mol
logS: -3.89553
SlogP: 3.90197
Reactive groups: 0
Topological Properties
Globularity: 0.0397675
Sterimol/B1: 2.5082
Sterimol/B2: 2.8837
Sterimol/B3: 4.30082
Sterimol/B4: 8.75378
Sterimol/L: 18.1443
Surface and Volume Properties
Accessible surface: 683.984
Positive charged surface: 426.176
Negative charged surface: 257.808
Volume: 387.375
Hydrophobic surface: 577.704
Hydrophilic surface: 106.28
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
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.