MMsINC Database Search


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MMsINC code: MMs03241591

Type: Neutral
Formula: C₁₂H₁₃N

SMILES:

n1c2c(cc(C)c(c2)C)c(cc1)C

InChI:

InChI=1/C12H13N/c1-8-4-5-13-12-7-10(3)9(2)6-11(8)12/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4651 kcal/mol

Physical Properties
Molecular Weight: 171.243 g/mol	logS: -3.39518	SlogP: 3.16006	Reactive groups: 0

Topological Properties
Globularity: 0.0272363	Sterimol/B1: 2.1042	Sterimol/B2: 2.34705	Sterimol/B3: 2.51226
Sterimol/B4: 6.06838	Sterimol/L: 11.0107

Surface and Volume Properties
Accessible surface: 380.351	Positive charged surface: 241.468	Negative charged surface: 133.573	Volume: 186.25
Hydrophobic surface: 358.893	Hydrophilic surface: 21.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.