MMsINC Database Search


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MMsINC code: MMs02383487

Type: Neutral
Formula: C₁₁H₁₃N

SMILES:

N1(CC=Cc2c1cccc2)CC

InChI:

InChI=1/C11H13N/c1-2-12-9-5-7-10-6-3-4-8-11(10)12/h3-8H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2712 kcal/mol

Physical Properties
Molecular Weight: 159.232 g/mol	logS: -2.26772	SlogP: 2.5397	Reactive groups: 0

Topological Properties
Globularity: 0.1234	Sterimol/B1: 2.49475	Sterimol/B2: 2.87901	Sterimol/B3: 3.99559
Sterimol/B4: 5.4105	Sterimol/L: 10.868

Surface and Volume Properties
Accessible surface: 363.264	Positive charged surface: 245.038	Negative charged surface: 118.225	Volume: 177.25
Hydrophobic surface: 310.976	Hydrophilic surface: 52.288

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.