MMsINC Database Search


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MMsINC code: MMs00096325

Type: Tautomer
Formula: C₁₈H₂₁ClN₂

SMILES:

Clc1ccc(N2CCN(CC2)Cc2cc(ccc2)C)cc1

InChI:

InChI=1/C18H21ClN2/c1-15-3-2-4-16(13-15)14-20-9-11-21(12-10-20)18-7-5-17(19)6-8-18/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.405 kcal/mol

Physical Properties
Molecular Weight: 300.833 g/mol	logS: -4.33513	SlogP: 4.23702	Reactive groups: 0

Topological Properties
Globularity: 0.0802512	Sterimol/B1: 2.21118	Sterimol/B2: 3.21669	Sterimol/B3: 4.45429
Sterimol/B4: 6.80944	Sterimol/L: 16.719

Surface and Volume Properties
Accessible surface: 555.376	Positive charged surface: 334.447	Negative charged surface: 220.928	Volume: 303.875
Hydrophobic surface: 537.61	Hydrophilic surface: 17.766

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

search links for this molecule:

Parent related molecule:

MMs00096324
ASINEX-ZINC00238006