MMsINC Database Search


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MMsINC code: MMs03048278

Type: Neutral
Formula: C₁₇H₁₉N

SMILES:

N1c2c(CC1c1ccc(cc1)C)cc(cc2)CC

InChI:

InChI=1/C17H19N/c1-3-13-6-9-16-15(10-13)11-17(18-16)14-7-4-12(2)5-8-14/h4-10,17-18H,3,11H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9218 kcal/mol

Physical Properties
Molecular Weight: 237.346 g/mol	logS: -4.59617	SlogP: 4.36216	Reactive groups: 0

Topological Properties
Globularity: 0.0990727	Sterimol/B1: 1.969	Sterimol/B2: 2.881	Sterimol/B3: 4.91839
Sterimol/B4: 6.12552	Sterimol/L: 15.2683

Surface and Volume Properties
Accessible surface: 501.73	Positive charged surface: 328.844	Negative charged surface: 172.886	Volume: 260.625
Hydrophobic surface: 455.056	Hydrophilic surface: 46.674

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.