MMsINC Database Search


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MMsINC code: MMs01817158

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C1N(N(C)C(C)=C1C(Nc1ncccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H22N4O/c1-17-21(23(28)27(26(17)2)19-13-7-4-8-14-19)22(18-11-5-3-6-12-18)25-20-15-9-10-16-24-20/h3-16,22H,1-2H3,(H,24,25)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.485 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -4.40283	SlogP: 4.4979	Reactive groups: 0

Topological Properties
Globularity: 0.247086	Sterimol/B1: 2.05972	Sterimol/B2: 3.83564	Sterimol/B3: 7.35898
Sterimol/B4: 7.83147	Sterimol/L: 16.7011

Surface and Volume Properties
Accessible surface: 644.356	Positive charged surface: 393.803	Negative charged surface: 250.554	Volume: 371.875
Hydrophobic surface: 595.634	Hydrophilic surface: 48.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.