MMsINC Database Search


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MMsINC code: MMs03061750

Type: Neutral
Formula: C₁₈H₂₀ClN

SMILES:

Clc1ccc(cc1)CC1NCCC1Cc1ccccc1

InChI:

InChI=1/C18H20ClN/c19-17-8-6-15(7-9-17)13-18-16(10-11-20-18)12-14-4-2-1-3-5-14/h1-9,16,18,20H,10-13H2/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.904 kcal/mol

Physical Properties
Molecular Weight: 285.818 g/mol	logS: -4.17745	SlogP: 4.10324	Reactive groups: 0

Topological Properties
Globularity: 0.0721243	Sterimol/B1: 3.01653	Sterimol/B2: 3.17242	Sterimol/B3: 3.569
Sterimol/B4: 5.90336	Sterimol/L: 17.4752

Surface and Volume Properties
Accessible surface: 538.308	Positive charged surface: 302.477	Negative charged surface: 235.83	Volume: 291.875
Hydrophobic surface: 522.577	Hydrophilic surface: 15.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03061751
PUBCHEM-ZINC03732856