MMsINC Database Search


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MMsINC code: MMs00012475

Type: Neutral
Formula: C₉H₁₃N

SMILES:

Nc1ccccc1C(C)C

InChI:

InChI=1/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6085 kcal/mol

Physical Properties
Molecular Weight: 135.21 g/mol	logS: -2.29667	SlogP: 2.3922	Reactive groups: 0

Topological Properties
Globularity: 0.196807	Sterimol/B1: 2.31024	Sterimol/B2: 4.1548	Sterimol/B3: 4.37862
Sterimol/B4: 4.90428	Sterimol/L: 9.90493

Surface and Volume Properties
Accessible surface: 333.452	Positive charged surface: 220.931	Negative charged surface: 112.521	Volume: 155.125
Hydrophobic surface: 244.161	Hydrophilic surface: 89.291

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.