MMsINC Database Search


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MMsINC code: MMs03047745

Type: Neutral
Formula: C₁₈H₂₁N

SMILES:

N1c2c(CC1c1ccc(cc1)CC)cc(cc2C)C

InChI:

InChI=1/C18H21N/c1-4-14-5-7-15(8-6-14)17-11-16-10-12(2)9-13(3)18(16)19-17/h5-10,17,19H,4,11H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.53 kcal/mol

Physical Properties
Molecular Weight: 251.373 g/mol	logS: -4.75664	SlogP: 4.67058	Reactive groups: 0

Topological Properties
Globularity: 0.0581491	Sterimol/B1: 3.28146	Sterimol/B2: 3.90602	Sterimol/B3: 3.94654
Sterimol/B4: 4.82881	Sterimol/L: 16.8323

Surface and Volume Properties
Accessible surface: 525.181	Positive charged surface: 342.738	Negative charged surface: 182.443	Volume: 278.625
Hydrophobic surface: 489.062	Hydrophilic surface: 36.119

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.