MMsINC Database Search


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MMsINC code: MMs02613372

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O=C(NCCc1ccccc1)c1ccc(nc1)-c1cn(nc1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8654 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -5.12525	SlogP: 4.21519	Reactive groups: 0

Topological Properties
Globularity: 0.0140228	Sterimol/B1: 2.4179	Sterimol/B2: 3.61573	Sterimol/B3: 3.61943
Sterimol/B4: 7.73098	Sterimol/L: 24.0594

Surface and Volume Properties
Accessible surface: 712.43	Positive charged surface: 413.656	Negative charged surface: 298.774	Volume: 388.25
Hydrophobic surface: 624.432	Hydrophilic surface: 87.998

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.