MMsINC Database Search


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MMsINC code: MMs02203132

Type: Neutral
Formula: C₁₇H₂₁ClN₂O

SMILES:

Clc1ccc(NC(=O)NC23CC4CC(C2)CC(C3)C4)cc1

InChI:

InChI=1/C17H21ClN2O/c18-14-1-3-15(4-2-14)19-16(21)20-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10H2,(H2,19,20,21)/t11-,12+,13-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6844 kcal/mol

Physical Properties
Molecular Weight: 304.821 g/mol	logS: -4.98896	SlogP: 4.4303	Reactive groups: 0

Topological Properties
Globularity: 0.0924079	Sterimol/B1: 3.2298	Sterimol/B2: 3.25421	Sterimol/B3: 4.55416
Sterimol/B4: 4.74923	Sterimol/L: 15.7576

Surface and Volume Properties
Accessible surface: 518.676	Positive charged surface: 334.232	Negative charged surface: 184.444	Volume: 284.625
Hydrophobic surface: 470.384	Hydrophilic surface: 48.292

Pharmacophoric Properties
Hydrogen bond donors: 2	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.