MMsINC Database Search


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MMsINC code: MMs02269672

Type: Tautomer
Formula: C₁₈H₂₁ClN₂

SMILES:

Clc1ccccc1N1CCN(CC1)CCc1ccccc1

InChI:

InChI=1/C18H21ClN2/c19-17-8-4-5-9-18(17)21-14-12-20(13-15-21)11-10-16-6-2-1-3-7-16/h1-9H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.749 kcal/mol

Physical Properties
Molecular Weight: 300.833 g/mol	logS: -3.92268	SlogP: 3.70467	Reactive groups: 0

Topological Properties
Globularity: 0.0537511	Sterimol/B1: 3.07365	Sterimol/B2: 3.51776	Sterimol/B3: 3.88672
Sterimol/B4: 4.33525	Sterimol/L: 18.2716

Surface and Volume Properties
Accessible surface: 558.945	Positive charged surface: 343.423	Negative charged surface: 215.523	Volume: 304.375
Hydrophobic surface: 547.795	Hydrophilic surface: 11.15

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02269671
NCID-ZINC01621829