MMsINC Database Search


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MMsINC code: MMs03449493

Type: Neutral
Formula: C₁₁H₁₄N₂

SMILES:

N=1CCCN(C=1)c1ccc(cc1)C

InChI:

InChI=1/C11H14N2/c1-10-3-5-11(6-4-10)13-8-2-7-12-9-13/h3-6,9H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1595 kcal/mol

Physical Properties
Molecular Weight: 174.247 g/mol	logS: -2.29656	SlogP: 2.23342	Reactive groups: 0

Topological Properties
Globularity: 0.0349818	Sterimol/B1: 2.91527	Sterimol/B2: 3.0296	Sterimol/B3: 3.50214
Sterimol/B4: 3.96614	Sterimol/L: 12.6644

Surface and Volume Properties
Accessible surface: 389.523	Positive charged surface: 270.456	Negative charged surface: 119.067	Volume: 187.625
Hydrophobic surface: 345.866	Hydrophilic surface: 43.657

Pharmacophoric Properties
Hydrogen bond donors: 0	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.