MMsINC Database Search


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MMsINC code: MMs02380628

Type: Neutral
Formula: C₁₅H₁₉N

SMILES:

[nH]1c2c3c(cc(c2cc1)CC)C(CC3C)C

InChI:

InChI=1/C15H19N/c1-4-11-8-13-9(2)7-10(3)14(13)15-12(11)5-6-16-15/h5-6,8-10,16H,4,7H2,1-3H3/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2284 kcal/mol

Physical Properties
Molecular Weight: 213.324 g/mol	logS: -4.74193	SlogP: 4.34097	Reactive groups: 0

Topological Properties
Globularity: 0.111118	Sterimol/B1: 2.78675	Sterimol/B2: 3.06463	Sterimol/B3: 3.67861
Sterimol/B4: 6.91122	Sterimol/L: 11.7695

Surface and Volume Properties
Accessible surface: 437.177	Positive charged surface: 289.064	Negative charged surface: 144.087	Volume: 234.5
Hydrophobic surface: 331.84	Hydrophilic surface: 105.337

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.