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MMsINC code: MMs01620327

Type: Neutral
Formula: C₂₃H₂₀N₆O

SMILES:

O1CCN(CC1)c1nnc(n1-c1ccccc1)/C(=C\c1c2c([nH]c1)cccc2)/C#N

InChI:

InChI=1/C23H20N6O/c24-15-17(14-18-16-25-21-9-5-4-8-20(18)21)22-26-27-23(28-10-12-30-13-11-28)29(22)19-6-2-1-3-7-19/h1-9,14,16,25H,10-13H2/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.582 kcal/mol

Physical Properties
Molecular Weight: 396.454 g/mol	logS: -5.27784	SlogP: 3.64938	Reactive groups: 0

Topological Properties
Globularity: 0.0380081	Sterimol/B1: 2.53282	Sterimol/B2: 3.40978	Sterimol/B3: 3.94189
Sterimol/B4: 8.66033	Sterimol/L: 18.288

Surface and Volume Properties
Accessible surface: 643.307	Positive charged surface: 397.944	Negative charged surface: 239.4	Volume: 374.875
Hydrophobic surface: 514.365	Hydrophilic surface: 128.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.