MMsINC Database Search


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MMsINC code: MMs02845106

Type: Neutral
Formula: C₉H₁₃N

SMILES:

Nc1ccc(C)c(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8012 kcal/mol

Physical Properties
Molecular Weight: 135.21 g/mol	logS: -2.21407	SlogP: 2.19406	Reactive groups: 0

Topological Properties
Globularity: 0.0475204	Sterimol/B1: 2.51239	Sterimol/B2: 2.51248	Sterimol/B3: 3.9202
Sterimol/B4: 4.58828	Sterimol/L: 9.56929

Surface and Volume Properties
Accessible surface: 333.884	Positive charged surface: 214.738	Negative charged surface: 119.146	Volume: 152.625
Hydrophobic surface: 281.785	Hydrophilic surface: 52.099

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.