MMsINC Database Search


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MMsINC code: MMs01178230

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(N(Cc1ncccc1)CCc1ccccc1)c1n2c(nc1C)C=CC=C2

InChI:

InChI=1/C23H22N4O/c1-18-22(27-15-8-6-12-21(27)25-18)23(28)26(17-20-11-5-7-14-24-20)16-13-19-9-3-2-4-10-19/h2-12,14-15H,13,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1959 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -3.61422	SlogP: 4.23549	Reactive groups: 0

Topological Properties
Globularity: 0.145279	Sterimol/B1: 2.15384	Sterimol/B2: 5.71587	Sterimol/B3: 6.01733
Sterimol/B4: 7.14839	Sterimol/L: 16.3795

Surface and Volume Properties
Accessible surface: 633.419	Positive charged surface: 360.699	Negative charged surface: 272.72	Volume: 370.375
Hydrophobic surface: 584.238	Hydrophilic surface: 49.181

Pharmacophoric Properties
Hydrogen bond donors: 0	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.