MMsINC Database Search


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MMsINC code: MMs01711559

Type: Neutral
Formula: C₁₇H₁₇ClN₂O

SMILES:

Clc1ccccc1NC(=O)CN1CCc2c(C1)cccc2

InChI:

InChI=1/C17H17ClN2O/c18-15-7-3-4-8-16(15)19-17(21)12-20-10-9-13-5-1-2-6-14(13)11-20/h1-8H,9-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6824 kcal/mol

Physical Properties
Molecular Weight: 300.789 g/mol	logS: -4.17092	SlogP: 3.60317	Reactive groups: 0

Topological Properties
Globularity: 0.0651121	Sterimol/B1: 3.16238	Sterimol/B2: 3.48677	Sterimol/B3: 4.11276
Sterimol/B4: 6.26847	Sterimol/L: 15.7552

Surface and Volume Properties
Accessible surface: 543.49	Positive charged surface: 312.893	Negative charged surface: 230.597	Volume: 286.375
Hydrophobic surface: 509.299	Hydrophilic surface: 34.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01711560
ENAMINE-ZINC06887097