MMsINC Database Search


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MMsINC code: MMs02389177

Type: Neutral
Formula: C₁₅H₁₇N

SMILES:

Nc1c2c(c3c(c1)CCCC3C)cccc2

InChI:

InChI=1/C15H17N/c1-10-5-4-6-11-9-14(16)12-7-2-3-8-13(12)15(10)11/h2-3,7-10H,4-6,16H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.257 kcal/mol

Physical Properties
Molecular Weight: 211.308 g/mol	logS: -5.3751	SlogP: 3.86177	Reactive groups: 0

Topological Properties
Globularity: 0.0932753	Sterimol/B1: 2.37237	Sterimol/B2: 2.80487	Sterimol/B3: 4.49072
Sterimol/B4: 6.93468	Sterimol/L: 11.5186

Surface and Volume Properties
Accessible surface: 415.833	Positive charged surface: 278.338	Negative charged surface: 128.02	Volume: 222.75
Hydrophobic surface: 344.261	Hydrophilic surface: 71.572

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

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.