MMsINC Database Search


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MMsINC code: MMs03204206

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

Oc1cc2c3c(ccc2cc1)ccc1nc(n(c13)C)C

InChI:

InChI=1/C17H14N2O/c1-10-18-15-8-6-12-4-3-11-5-7-13(20)9-14(11)16(12)17(15)19(10)2/h3-9,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0096 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -5.08469	SlogP: 4.25292	Reactive groups: 0

Topological Properties
Globularity: 0.0737846	Sterimol/B1: 3.22937	Sterimol/B2: 3.5565	Sterimol/B3: 4.14703
Sterimol/B4: 6.99193	Sterimol/L: 12.6381

Surface and Volume Properties
Accessible surface: 470.674	Positive charged surface: 279.383	Negative charged surface: 173.031	Volume: 254.5
Hydrophobic surface: 394.404	Hydrophilic surface: 76.27

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: no related molecules available.