MMsINC Database Search


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MMsINC code: MMs03792978

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(N(Cc1[nH]ccn1)CCCc1ccccc1)c1cc2c(nc1)cccc2

InChI:

InChI=1/C23H22N4O/c28-23(20-15-19-10-4-5-11-21(19)26-16-20)27(17-22-24-12-13-25-22)14-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-13,15-16H,6,9,14,17H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.324 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -4.24864	SlogP: 4.49947	Reactive groups: 0

Topological Properties
Globularity: 0.0870082	Sterimol/B1: 3.27554	Sterimol/B2: 3.49555	Sterimol/B3: 4.5099
Sterimol/B4: 11.0803	Sterimol/L: 15.7257

Surface and Volume Properties
Accessible surface: 635.128	Positive charged surface: 388.959	Negative charged surface: 241.769	Volume: 370.625
Hydrophobic surface: 519.8	Hydrophilic surface: 115.328

Pharmacophoric Properties
Hydrogen bond donors: 2	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.