MMsINC Database Search


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MMsINC code: MMs03120041

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

o1c(ccc1CNCc1cccnc1)-c1ccccc1

InChI:

InChI=1/C17H16N2O/c1-2-6-15(7-3-1)17-9-8-16(20-17)13-19-12-14-5-4-10-18-11-14/h1-11,19H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3583 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.78189	SlogP: 4.1642	Reactive groups: 0

Topological Properties
Globularity: 0.0666392	Sterimol/B1: 3.11162	Sterimol/B2: 3.37116	Sterimol/B3: 3.97257
Sterimol/B4: 6.18323	Sterimol/L: 16.5707

Surface and Volume Properties
Accessible surface: 543.04	Positive charged surface: 344.842	Negative charged surface: 198.198	Volume: 270.75
Hydrophobic surface: 492.839	Hydrophilic surface: 50.201

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03120042
PUBCHEM-ZINC04414794