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ASINEX-ZINC01343530
MMsINC code: MMs00240973
Type:
Neutral
Formula:
C
1
9
H
2
5
N
3
O
4
SMILES:
O1CCCC1CNC(=O)C1N(CCC1)C(=O)Nc1cc(ccc1)C(=O)C
InChI:
InChI=1/C19H25N3O4/c1-13(23)14-5-2-6-15(11-14)21-19(25)22-9-3-8-17(22)18(24)20-12-16-7-4-10-26-16/h2,5-6,11,16-17H,3-4,7-10,12H2,1H3,(H,20,24)(H,21,25)/t16-,17-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=76.5312 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 359.426 g/mol
logS: -3.05444
SlogP: 2.1807
Reactive groups: 0
Topological Properties
Globularity: 0.0280788
Sterimol/B1: 2.40497
Sterimol/B2: 3.07803
Sterimol/B3: 3.13528
Sterimol/B4: 10.8056
Sterimol/L: 17.6245
Surface and Volume Properties
Accessible surface: 654.238
Positive charged surface: 459.891
Negative charged surface: 194.347
Volume: 348.125
Hydrophobic surface: 544.297
Hydrophilic surface: 109.941
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
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
: no related molecules available.