MMsINC Database Search


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MMsINC code: MMs03211459

Type: Neutral
Formula: C₁₈H₂₀ClN

SMILES:

Clc1cc2Cc3c(cc(N(CC)CC)cc3)-c2cc1C

InChI:

InChI=1/C18H20ClN/c1-4-20(5-2)15-7-6-13-9-14-10-18(19)12(3)8-16(14)17(13)11-15/h6-8,10-11H,4-5,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2578 kcal/mol

Physical Properties
Molecular Weight: 285.818 g/mol	logS: -5.75873	SlogP: 5.06579	Reactive groups: 0

Topological Properties
Globularity: 0.0514811	Sterimol/B1: 2.12117	Sterimol/B2: 4.49025	Sterimol/B3: 4.53327
Sterimol/B4: 5.69726	Sterimol/L: 15.8343

Surface and Volume Properties
Accessible surface: 530.02	Positive charged surface: 315.981	Negative charged surface: 203.102	Volume: 290.125
Hydrophobic surface: 472.847	Hydrophilic surface: 57.173

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.