MMsINC Database Search


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MMsINC code: MMs00738623

Type: Neutral
Formula: C₁₈H₂₃ClN₂

SMILES:

Clc1cc2nc(NC3CCCCCCC3)cc(c2cc1)C

InChI:

InChI=1/C18H23ClN2/c1-13-11-18(20-15-7-5-3-2-4-6-8-15)21-17-12-14(19)9-10-16(13)17/h9-12,15H,2-8H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.097 kcal/mol

Physical Properties
Molecular Weight: 302.849 g/mol	logS: -5.79093	SlogP: 5.72142	Reactive groups: 0

Topological Properties
Globularity: 0.0863341	Sterimol/B1: 1.969	Sterimol/B2: 3.40161	Sterimol/B3: 4.40135
Sterimol/B4: 6.96911	Sterimol/L: 15.6067

Surface and Volume Properties
Accessible surface: 537.014	Positive charged surface: 318.592	Negative charged surface: 213.112	Volume: 302.375
Hydrophobic surface: 492.871	Hydrophilic surface: 44.143

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.