MMsINC Database Search


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MMsINC code: MMs01179008

Type: Neutral
Formula: C₂₅H₂₁N₃O

SMILES:

O=C(N(Cc1cc(ccc1)-c1ccccc1)Cc1cccnc1)c1cccnc1

InChI:

InChI=1/C25H21N3O/c29-25(24-12-6-14-27-17-24)28(19-21-8-5-13-26-16-21)18-20-7-4-11-23(15-20)22-9-2-1-3-10-22/h1-17H,18-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.708 kcal/mol

Physical Properties
Molecular Weight: 379.463 g/mol	logS: -4.87092	SlogP: 5.519	Reactive groups: 0

Topological Properties
Globularity: 0.150486	Sterimol/B1: 2.86056	Sterimol/B2: 5.95481	Sterimol/B3: 6.30667
Sterimol/B4: 6.63723	Sterimol/L: 15.7219

Surface and Volume Properties
Accessible surface: 629.05	Positive charged surface: 368.203	Negative charged surface: 251.678	Volume: 381.25
Hydrophobic surface: 560.332	Hydrophilic surface: 68.718

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: 1

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Ions/Tautomers related molecules: no related molecules available.