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MMsINC code: MMs03454621

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O1C(c2ccc(cc2)C)C(n2nnc3c2cccc3)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C23H20N4O2/c1-16-11-13-18(14-12-16)21-22(27-20-10-6-5-9-19(20)24-25-27)26(23(28)29-21)15-17-7-3-2-4-8-17/h2-14,21-22H,15H2,1H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3988 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -5.23336	SlogP: 5.08942	Reactive groups: 0

Topological Properties
Globularity: 0.312138	Sterimol/B1: 2.25654	Sterimol/B2: 4.09103	Sterimol/B3: 5.7515
Sterimol/B4: 10.4316	Sterimol/L: 14.306

Surface and Volume Properties
Accessible surface: 633.754	Positive charged surface: 333.247	Negative charged surface: 300.507	Volume: 372.875
Hydrophobic surface: 525.104	Hydrophilic surface: 108.65

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.