MMsINC Database Search


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MMsINC code: MMs02349564

Type: Neutral
Formula: C₁₉H₂₁N

SMILES:

N1(C=C(Cc2c1cccc2)CCC)Cc1ccccc1

InChI:

InChI=1/C19H21N/c1-2-8-17-13-18-11-6-7-12-19(18)20(15-17)14-16-9-4-3-5-10-16/h3-7,9-12,15H,2,8,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5977 kcal/mol

Physical Properties
Molecular Weight: 263.384 g/mol	logS: -4.58402	SlogP: 5.19967	Reactive groups: 0

Topological Properties
Globularity: 0.154611	Sterimol/B1: 3.19686	Sterimol/B2: 4.3466	Sterimol/B3: 4.97075
Sterimol/B4: 7.10858	Sterimol/L: 13.0985

Surface and Volume Properties
Accessible surface: 523.886	Positive charged surface: 335.184	Negative charged surface: 188.702	Volume: 289.75
Hydrophobic surface: 488.747	Hydrophilic surface: 35.139

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.