MMsINC Database Search


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MMsINC code: MMs03019111

Type: Neutral
Formula: C₁₈H₂₀ClN

SMILES:

Clc1ccc(cc1)C1(CC(NC)CC1)c1ccccc1

InChI:

InChI=1/C18H20ClN/c1-20-17-11-12-18(13-17,14-5-3-2-4-6-14)15-7-9-16(19)10-8-15/h2-10,17,20H,11-13H2,1H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7095 kcal/mol

Physical Properties
Molecular Weight: 285.818 g/mol	logS: -4.19231	SlogP: 4.398	Reactive groups: 0

Topological Properties
Globularity: 0.173272	Sterimol/B1: 3.00279	Sterimol/B2: 3.88732	Sterimol/B3: 4.08141
Sterimol/B4: 8.55758	Sterimol/L: 12.887

Surface and Volume Properties
Accessible surface: 514.396	Positive charged surface: 305.116	Negative charged surface: 209.28	Volume: 291.625
Hydrophobic surface: 492.68	Hydrophilic surface: 21.716

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

MMs03019112
PUBCHEM-ZINC03601838