MMsINC Database Search


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MMsINC code: MMs00905761

Type: Neutral
Formula: C₂₅H₂₅N₃O

SMILES:

O=C(NCc1ccc(cc1)C)c1cc2nc(n(c2cc1)-c1cc(cc(c1)C)C)C

InChI:

InChI=1/C25H25N3O/c1-16-5-7-20(8-6-16)15-26-25(29)21-9-10-24-23(14-21)27-19(4)28(24)22-12-17(2)11-18(3)13-22/h5-14H,15H2,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6422 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -6.85053	SlogP: 5.45558	Reactive groups: 0

Topological Properties
Globularity: 0.0642596	Sterimol/B1: 2.89168	Sterimol/B2: 4.26946	Sterimol/B3: 4.70606
Sterimol/B4: 8.26268	Sterimol/L: 19.4509

Surface and Volume Properties
Accessible surface: 722.062	Positive charged surface: 432.18	Negative charged surface: 289.881	Volume: 396.375
Hydrophobic surface: 647.495	Hydrophilic surface: 74.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.