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ASINEX-ZINC04046102
MMsINC code: MMs00298423
Type:
Ionized
Formula:
C
2
1
H
2
1
N
2
O
3
-
SMILES:
O=C(Nc1ccc(cc1)Cc1ccncc1)C1C2CC(CC2)C1C(=O)[O-]
InChI:
InChI=1/C21H22N2O3/c24-20(18-15-3-4-16(12-15)19(18)21(25)26)23-17-5-1-13(2-6-17)11-14-7-9-22-10-8-14/h1-2,5-10,15-16,18-19H,3-4,11-12H2,(H,23,24)(H,25,26)/p-1/t15-,16+,18-,19+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=63.9036 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 349.41 g/mol
logS: -4.21046
SlogP: 2.02307
Reactive groups: 0
Topological Properties
Globularity: 0.0631132
Sterimol/B1: 2.9723
Sterimol/B2: 3.80432
Sterimol/B3: 4.62362
Sterimol/B4: 4.8665
Sterimol/L: 17.2397
Surface and Volume Properties
Accessible surface: 591.504
Positive charged surface: 400.504
Negative charged surface: 191.001
Volume: 337.125
Hydrophobic surface: 490.543
Hydrophilic surface: 100.961
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Acid groups: 2
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
search links for this molecule:
Parent related molecule:
MMs00298422
ASINEX-ZINC04046102