MMsINC Database Search


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MMsINC code: MMs00153439

Type: Neutral
Formula: C₂₅H₁₇N₃O

SMILES:

O=C1N(C(=Nc2c1cccc2)c1ccc(cc1)-c1ccccc1)c1ccncc1

InChI:

InChI=1/C25H17N3O/c29-25-22-8-4-5-9-23(22)27-24(28(25)21-14-16-26-17-15-21)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.624 kcal/mol

Physical Properties
Molecular Weight: 375.431 g/mol	logS: -6.84546	SlogP: 5.4873	Reactive groups: 0

Topological Properties
Globularity: 0.047882	Sterimol/B1: 2.75137	Sterimol/B2: 4.13878	Sterimol/B3: 4.22273
Sterimol/B4: 7.29027	Sterimol/L: 18.4341

Surface and Volume Properties
Accessible surface: 625.122	Positive charged surface: 355.802	Negative charged surface: 261.818	Volume: 364
Hydrophobic surface: 568.007	Hydrophilic surface: 57.115

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.