MMsINC Database Search


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MMsINC code: MMs00824440

Type: Neutral
Formula: C₁₈H₁₇ClN₂

SMILES:

Clc1cc2nc(NCCc3ccccc3)cc(c2cc1)C

InChI:

InChI=1/C18H17ClN2/c1-13-11-18(20-10-9-14-5-3-2-4-6-14)21-17-12-15(19)7-8-16(13)17/h2-8,11-12H,9-10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.146 kcal/mol

Physical Properties
Molecular Weight: 296.801 g/mol	logS: -5.11872	SlogP: 4.85119	Reactive groups: 0

Topological Properties
Globularity: 0.0438927	Sterimol/B1: 1.969	Sterimol/B2: 3.61154	Sterimol/B3: 3.62703
Sterimol/B4: 7.08088	Sterimol/L: 17.7761

Surface and Volume Properties
Accessible surface: 555.791	Positive charged surface: 294.32	Negative charged surface: 256.161	Volume: 292.875
Hydrophobic surface: 503.749	Hydrophilic surface: 52.042

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.