MMsINC Database Search


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MMsINC code: MMs02613602

Type: Neutral
Formula: C₂₅H₂₂N₄O

SMILES:

O1CCN(CC1)c1nc(nc(c1)-c1cc(cnc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H22N4O/c1-3-7-19(8-4-1)21-15-22(18-26-17-21)23-16-24(29-11-13-30-14-12-29)28-25(27-23)20-9-5-2-6-10-20/h1-10,15-18H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.557 kcal/mol

Physical Properties
Molecular Weight: 394.478 g/mol	logS: -7.06697	SlogP: 4.7092	Reactive groups: 0

Topological Properties
Globularity: 0.0127376	Sterimol/B1: 3.05591	Sterimol/B2: 3.05779	Sterimol/B3: 5.77599
Sterimol/B4: 7.71952	Sterimol/L: 18.2673

Surface and Volume Properties
Accessible surface: 678.645	Positive charged surface: 415.228	Negative charged surface: 241.275	Volume: 390
Hydrophobic surface: 610.216	Hydrophilic surface: 68.429

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.