MMsINC Database Search


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MMsINC code: MMs00234315

Type: Neutral
Formula: C₁₂H₁₇N

SMILES:

N1c2c(cccc2C)C(CC1C)C

InChI:

InChI=1/C12H17N/c1-8-5-4-6-11-9(2)7-10(3)13-12(8)11/h4-6,9-10,13H,7H2,1-3H3/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8825 kcal/mol

Physical Properties
Molecular Weight: 175.275 g/mol	logS: -2.56988	SlogP: 3.30262	Reactive groups: 0

Topological Properties
Globularity: 0.0980997	Sterimol/B1: 2.31203	Sterimol/B2: 2.81191	Sterimol/B3: 3.25347
Sterimol/B4: 7.15192	Sterimol/L: 10.6062

Surface and Volume Properties
Accessible surface: 393.172	Positive charged surface: 268.366	Negative charged surface: 124.806	Volume: 196.625
Hydrophobic surface: 341.45	Hydrophilic surface: 51.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.