MMsINC Database Search


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MMsINC code: MMs03018171

Type: Neutral
Formula: C₁₇H₁₈N₂

SMILES:

n1c2c(ccc3c2ncc(C)c3C)c(C)c(C)c1C

InChI:

InChI=1/C17H18N2/c1-9-8-18-16-14(10(9)2)6-7-15-12(4)11(3)13(5)19-17(15)16/h6-8H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.023 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -4.14413	SlogP: 4.3251	Reactive groups: 0

Topological Properties
Globularity: 0.0170004	Sterimol/B1: 2.51223	Sterimol/B2: 2.51823	Sterimol/B3: 3.78596
Sterimol/B4: 5.67299	Sterimol/L: 13.8204

Surface and Volume Properties
Accessible surface: 482.918	Positive charged surface: 306.127	Negative charged surface: 166.17	Volume: 263
Hydrophobic surface: 448.331	Hydrophilic surface: 34.587

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.