MMsINC Database Search


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MMsINC code: MMs02827931

Type: Neutral
Formula: C₁₅H₁₇N

SMILES:

Nc1ccc(cc1C)-c1cc(ccc1C)C

InChI:

InChI=1/C15H17N/c1-10-4-5-11(2)14(8-10)13-6-7-15(16)12(3)9-13/h4-9H,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7613 kcal/mol

Physical Properties
Molecular Weight: 211.308 g/mol	logS: -4.64045	SlogP: 3.86106	Reactive groups: 0

Topological Properties
Globularity: 0.0870624	Sterimol/B1: 2.12279	Sterimol/B2: 2.60048	Sterimol/B3: 4.01667
Sterimol/B4: 6.77999	Sterimol/L: 12.9685

Surface and Volume Properties
Accessible surface: 454.23	Positive charged surface: 285.701	Negative charged surface: 166.181	Volume: 233.5
Hydrophobic surface: 401.087	Hydrophilic surface: 53.143

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.