MMsINC Database Search


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MMsINC code: MMs01647808

Type: Neutral
Formula: C₁₈H₂₁ClN₂O

SMILES:

Clc1ccccc1CN(CC(=O)NCCc1ccccc1)C

InChI:

InChI=1/C18H21ClN2O/c1-21(13-16-9-5-6-10-17(16)19)14-18(22)20-12-11-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0287 kcal/mol

Physical Properties
Molecular Weight: 316.832 g/mol	logS: -3.99256	SlogP: 3.39707	Reactive groups: 0

Topological Properties
Globularity: 0.0526452	Sterimol/B1: 2.53807	Sterimol/B2: 2.54991	Sterimol/B3: 4.5117
Sterimol/B4: 5.66578	Sterimol/L: 18.8301

Surface and Volume Properties
Accessible surface: 592.951	Positive charged surface: 366.161	Negative charged surface: 226.79	Volume: 316.5
Hydrophobic surface: 546.215	Hydrophilic surface: 46.736

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

MMs01647809
ENAMINE-ZINC05938745