MMsINC Database Search


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MMsINC code: MMs00878089

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1onc(c1)C(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H18ClN3O2/c21-16-8-6-15(7-9-16)19-14-18(22-26-19)20(25)24-12-10-23(11-13-24)17-4-2-1-3-5-17/h1-9,14H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.307 kcal/mol

Physical Properties
Molecular Weight: 367.836 g/mol	logS: -5.22435	SlogP: 3.9574	Reactive groups: 0

Topological Properties
Globularity: 0.0366281	Sterimol/B1: 2.45361	Sterimol/B2: 3.27383	Sterimol/B3: 4.78326
Sterimol/B4: 5.95577	Sterimol/L: 20.6131

Surface and Volume Properties
Accessible surface: 617.697	Positive charged surface: 335.435	Negative charged surface: 282.262	Volume: 338.125
Hydrophobic surface: 549.499	Hydrophilic surface: 68.198

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.