MMsINC Database Search


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MMsINC code: MMs00825029

Type: Neutral
Formula: C₁₅H₁₇ClN₂

SMILES:

Clc1cc2nc(N3CCCCC3)cc(c2cc1)C

InChI:

InChI=1/C15H17ClN2/c1-11-9-15(18-7-3-2-4-8-18)17-14-10-12(16)5-6-13(11)14/h5-6,9-10H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5127 kcal/mol

Physical Properties
Molecular Weight: 260.768 g/mol	logS: -4.17445	SlogP: 4.18692	Reactive groups: 0

Topological Properties
Globularity: 0.0426389	Sterimol/B1: 2.26656	Sterimol/B2: 2.92233	Sterimol/B3: 3.29209
Sterimol/B4: 8.49354	Sterimol/L: 13.9687

Surface and Volume Properties
Accessible surface: 484.29	Positive charged surface: 297.672	Negative charged surface: 181.308	Volume: 254.5
Hydrophobic surface: 457.093	Hydrophilic surface: 27.197

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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Ions/Tautomers related molecules: no related molecules available.