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PUBCHEM-ZINC06909962
MMsINC code: MMs03900002
Type:
Ionized
Formula:
C
1
9
H
2
3
ClN
3
O
4
-
SMILES:
Clc1cc2cc(n(c2cc1)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)[O-])C
InChI:
InChI=1/C19H24ClN3O4/c1-10(2)7-14(17(24)21-11(3)19(26)27)22-18(25)16-9-12-8-13(20)5-6-15(12)23(16)4/h5-6,8-11,14H,7H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/p-1/t11-,14+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=46.8616 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 392.863 g/mol
logS: -4.91762
SlogP: 1.59
Reactive groups: 0
Topological Properties
Globularity: 0.0827279
Sterimol/B1: 2.40572
Sterimol/B2: 2.50451
Sterimol/B3: 5.77348
Sterimol/B4: 8.75526
Sterimol/L: 17.7944
Surface and Volume Properties
Accessible surface: 657.483
Positive charged surface: 356.488
Negative charged surface: 296.181
Volume: 366.5
Hydrophobic surface: 461.76
Hydrophilic surface: 195.723
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Acid groups: 2
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
search links for this molecule:
Parent related molecule:
MMs03900001
PUBCHEM-ZINC06909962