MMsINC Database Search


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MMsINC code: MMs00139146

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C(N)Cc1n(c2c(c1)cccc2)Cc1ccccc1

InChI:

InChI=1/C17H16N2O/c18-17(20)11-15-10-14-8-4-5-9-16(14)19(15)12-13-6-2-1-3-7-13/h1-10H,11-12H2,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3195 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.8032	SlogP: 2.98377	Reactive groups: 0

Topological Properties
Globularity: 0.157649	Sterimol/B1: 2.41863	Sterimol/B2: 2.65973	Sterimol/B3: 4.47966
Sterimol/B4: 9.56776	Sterimol/L: 12.2739

Surface and Volume Properties
Accessible surface: 495.678	Positive charged surface: 284.163	Negative charged surface: 206.152	Volume: 268.25
Hydrophobic surface: 383.124	Hydrophilic surface: 112.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.