MMsINC Database Search


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MMsINC code: MMs03241362

Type: Neutral
Formula: C₁₄H₁₆N₂

SMILES:

n1ccc(cc1)CCNc1ccc(cc1)C

InChI:

InChI=1/C14H16N2/c1-12-2-4-14(5-3-12)16-11-8-13-6-9-15-10-7-13/h2-7,9-10,16H,8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9345 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -2.22649	SlogP: 3.04459	Reactive groups: 0

Topological Properties
Globularity: 0.061858	Sterimol/B1: 2.77288	Sterimol/B2: 3.62099	Sterimol/B3: 3.62383
Sterimol/B4: 5.09658	Sterimol/L: 15.0986

Surface and Volume Properties
Accessible surface: 469.142	Positive charged surface: 321.146	Negative charged surface: 147.996	Volume: 230.125
Hydrophobic surface: 433.014	Hydrophilic surface: 36.128

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

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Ions/Tautomers related molecules: no related molecules available.