MMsINC Database Search


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MMsINC code: MMs02249848

Type: Neutral
Formula: C₉H₁₃N

SMILES:

Nc1cc(C)c(C)c(c1)C

InChI:

InChI=1/C9H13N/c1-6-4-9(10)5-7(2)8(6)3/h4-5H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6124 kcal/mol

Physical Properties
Molecular Weight: 135.21 g/mol	logS: -2.52752	SlogP: 2.19406	Reactive groups: 0

Topological Properties
Globularity: 0.0514126	Sterimol/B1: 2.24548	Sterimol/B2: 2.51238	Sterimol/B3: 2.51243
Sterimol/B4: 7.24933	Sterimol/L: 9.5845

Surface and Volume Properties
Accessible surface: 338.578	Positive charged surface: 222.799	Negative charged surface: 115.778	Volume: 153.125
Hydrophobic surface: 277.486	Hydrophilic surface: 61.092

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.