MMsINC Database Search


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MMsINC code: MMs02427817

Type: Neutral
Formula: C₁₅H₂₁N

SMILES:

Nc1cc(C2C3CC(C2)CC3)c(cc1C)C

InChI:

InChI=1/C15H21N/c1-9-5-10(2)15(16)8-13(9)14-7-11-3-4-12(14)6-11/h5,8,11-12,14H,3-4,6-7,16H2,1-2H3/t11-,12+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5404 kcal/mol

Physical Properties
Molecular Weight: 215.34 g/mol	logS: -5.10131	SlogP: 3.78924	Reactive groups: 0

Topological Properties
Globularity: 0.0969884	Sterimol/B1: 2.18359	Sterimol/B2: 3.47745	Sterimol/B3: 3.57149
Sterimol/B4: 7.31168	Sterimol/L: 12.79

Surface and Volume Properties
Accessible surface: 442.002	Positive charged surface: 312.797	Negative charged surface: 129.205	Volume: 236.875
Hydrophobic surface: 391.009	Hydrophilic surface: 50.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.