MMsINC Database Search


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MMsINC code: MMs00905750

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(NCc1ncccc1)c1cc2nc(n(c2cc1)-c1cc(cc(c1)C)C)C

InChI:

InChI=1/C23H22N4O/c1-15-10-16(2)12-20(11-15)27-17(3)26-21-13-18(7-8-22(21)27)23(28)25-14-19-6-4-5-9-24-19/h4-13H,14H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9124 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -5.27139	SlogP: 4.54216	Reactive groups: 0

Topological Properties
Globularity: 0.0719412	Sterimol/B1: 2.26058	Sterimol/B2: 2.45563	Sterimol/B3: 6.63184
Sterimol/B4: 8.56024	Sterimol/L: 18.0232

Surface and Volume Properties
Accessible surface: 683.396	Positive charged surface: 425.959	Negative charged surface: 257.436	Volume: 372.875
Hydrophobic surface: 596.511	Hydrophilic surface: 86.885

Pharmacophoric Properties
Hydrogen bond donors: 1	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.