MMsINC Database Search


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MMsINC code: MMs02860615

Type: Neutral
Formula: C₁₁H₁₃N

SMILES:

[nH]1c2c(cc1)c(cc(C)c2C)C

InChI:

InChI=1/C11H13N/c1-7-6-8(2)10-4-5-12-11(10)9(7)3/h4-6,12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1531 kcal/mol

Physical Properties
Molecular Weight: 159.232 g/mol	logS: -2.78309	SlogP: 3.09316	Reactive groups: 0

Topological Properties
Globularity: 0.0389912	Sterimol/B1: 2.51225	Sterimol/B2: 2.5194	Sterimol/B3: 3.25881
Sterimol/B4: 5.92914	Sterimol/L: 9.86131

Surface and Volume Properties
Accessible surface: 366.848	Positive charged surface: 215.05	Negative charged surface: 146.785	Volume: 177.625
Hydrophobic surface: 320.855	Hydrophilic surface: 45.993

Pharmacophoric Properties
Hydrogen bond donors: 1	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.