MMsINC Database Search


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MMsINC code: MMs02822528

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

Nc1cc(C)c(cc1)-c1cc(ccc1)C

InChI:

InChI=1/C14H15N/c1-10-4-3-5-12(8-10)14-7-6-13(15)9-11(14)2/h3-9H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3717 kcal/mol

Physical Properties
Molecular Weight: 197.281 g/mol	logS: -4.47998	SlogP: 3.55264	Reactive groups: 0

Topological Properties
Globularity: 0.067491	Sterimol/B1: 2.48798	Sterimol/B2: 2.52988	Sterimol/B3: 3.75167
Sterimol/B4: 5.89999	Sterimol/L: 13.1539

Surface and Volume Properties
Accessible surface: 428.467	Positive charged surface: 261.957	Negative charged surface: 163.044	Volume: 214.75
Hydrophobic surface: 366.93	Hydrophilic surface: 61.537

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.