MMsINC Database Search


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MMsINC code: MMs02137227

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1ccc(N(C(=O)c2[nH]c3c(c2)c(cc(c3)C)C)C)cc1

InChI:

InChI=1/C18H17ClN2O/c1-11-8-12(2)15-10-17(20-16(15)9-11)18(22)21(3)14-6-4-13(19)5-7-14/h4-10,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.211 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -5.37383	SlogP: 4.71474	Reactive groups: 0

Topological Properties
Globularity: 0.0108527	Sterimol/B1: 2.45263	Sterimol/B2: 2.52424	Sterimol/B3: 2.99106
Sterimol/B4: 6.71297	Sterimol/L: 18.004

Surface and Volume Properties
Accessible surface: 549.132	Positive charged surface: 286.98	Negative charged surface: 257.28	Volume: 297.5
Hydrophobic surface: 512.368	Hydrophilic surface: 36.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.