MMsINC Database Search


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MMsINC code: MMs03281486

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

Oc1c(cccc1\C=N\NC(=O)Cc1c2c([nH]c1)cccc2)CC=C

InChI:

InChI=1/C20H19N3O2/c1-2-6-14-7-5-8-15(20(14)25)13-22-23-19(24)11-16-12-21-18-10-4-3-9-17(16)18/h2-5,7-10,12-13,21,25H,1,6,11H2,(H,23,24)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.467 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.68573	SlogP: 3.29474	Reactive groups: 0

Topological Properties
Globularity: 0.0814425	Sterimol/B1: 2.097	Sterimol/B2: 3.57143	Sterimol/B3: 5.8512
Sterimol/B4: 8.11596	Sterimol/L: 16.5948

Surface and Volume Properties
Accessible surface: 633.631	Positive charged surface: 394.4	Negative charged surface: 235.509	Volume: 328.625
Hydrophobic surface: 444.234	Hydrophilic surface: 189.397

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.