MMsINC Database Search


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MMsINC code: MMs01864420

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O=C(NCc1ccccc1)CNc1nc(c2cc(ccc2n1)C)-c1ccccc1

InChI:

InChI=1/C24H22N4O/c1-17-12-13-21-20(14-17)23(19-10-6-3-7-11-19)28-24(27-21)26-16-22(29)25-15-18-8-4-2-5-9-18/h2-14H,15-16H2,1H3,(H,25,29)(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4309 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -7.34219	SlogP: 4.59992	Reactive groups: 0

Topological Properties
Globularity: 0.0270344	Sterimol/B1: 2.64572	Sterimol/B2: 3.41654	Sterimol/B3: 3.8728
Sterimol/B4: 9.28666	Sterimol/L: 20.1086

Surface and Volume Properties
Accessible surface: 706.819	Positive charged surface: 430.021	Negative charged surface: 269.84	Volume: 382
Hydrophobic surface: 592.387	Hydrophilic surface: 114.432

Pharmacophoric Properties
Hydrogen bond donors: 2	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.