MMsINC Database Search


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MMsINC code: MMs02870971

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(NCCCn1ccnc1)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5127 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -5.48299	SlogP: 4.49322	Reactive groups: 0

Topological Properties
Globularity: 0.0207029	Sterimol/B1: 3.15186	Sterimol/B2: 3.3997	Sterimol/B3: 3.79571
Sterimol/B4: 10.9262	Sterimol/L: 17.618

Surface and Volume Properties
Accessible surface: 676.004	Positive charged surface: 432.25	Negative charged surface: 233.583	Volume: 370.625
Hydrophobic surface: 587.963	Hydrophilic surface: 88.041

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.