MMsINC Database Search


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MMsINC code: MMs00376021

Type: Tautomer
Formula: C₁₅H₂₁N

SMILES:

N(Cc1ccccc1)C1(CCCC1)CC=C

InChI:

InChI=1/C15H21N/c1-2-10-15(11-6-7-12-15)16-13-14-8-4-3-5-9-14/h2-5,8-9,16H,1,6-7,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0986 kcal/mol

Physical Properties
Molecular Weight: 215.34 g/mol	logS: -2.7729	SlogP: 3.9315	Reactive groups: 0

Topological Properties
Globularity: 0.116822	Sterimol/B1: 2.35876	Sterimol/B2: 3.30146	Sterimol/B3: 3.63663
Sterimol/B4: 8.00215	Sterimol/L: 12.6855

Surface and Volume Properties
Accessible surface: 464.443	Positive charged surface: 298.237	Negative charged surface: 166.206	Volume: 246.75
Hydrophobic surface: 411.745	Hydrophilic surface: 52.698

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00376020
ASINEX-ZINC04833157