MMsINC Database Search


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MMsINC code: MMs03377645

Type: Neutral
Formula: C₁₅H₁₈N₂

SMILES:

NCc1cc(ccc1)-c1ccccc1CCN

InChI:

InChI=1/C15H18N2/c16-9-8-13-5-1-2-7-15(13)14-6-3-4-12(10-14)11-17/h1-7,10H,8-9,11,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1811 kcal/mol

Physical Properties
Molecular Weight: 226.323 g/mol	logS: -3.20257	SlogP: 2.57987	Reactive groups: 0

Topological Properties
Globularity: 0.172983	Sterimol/B1: 3.30969	Sterimol/B2: 3.34166	Sterimol/B3: 4.34204
Sterimol/B4: 7.50894	Sterimol/L: 12.5084

Surface and Volume Properties
Accessible surface: 468.314	Positive charged surface: 323.723	Negative charged surface: 142.066	Volume: 243
Hydrophobic surface: 332.605	Hydrophilic surface: 135.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs03377646
PUBCHEM-ZINC05764180