MMsINC Database Search


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MMsINC code: MMs02809563

Type: Neutral
Formula: C₁₇H₁₈N₂

SMILES:

[nH]1c2c(nc1C1CCCCC1)cc1c(c2)cccc1

InChI:

InChI=1/C17H18N2/c1-2-6-12(7-3-1)17-18-15-10-13-8-4-5-9-14(13)11-16(15)19-17/h4-5,8-12H,1-3,6-7H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9589 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -5.52191	SlogP: 4.7638	Reactive groups: 0

Topological Properties
Globularity: 0.0444027	Sterimol/B1: 3.14283	Sterimol/B2: 3.17268	Sterimol/B3: 3.69441
Sterimol/B4: 4.83737	Sterimol/L: 16.1231

Surface and Volume Properties
Accessible surface: 498.141	Positive charged surface: 316.661	Negative charged surface: 170.409	Volume: 260.875
Hydrophobic surface: 460	Hydrophilic surface: 38.141

Pharmacophoric Properties
Hydrogen bond donors: 2	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.