MMsINC Database Search


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MMsINC code: MMs00689852

Type: Neutral
Formula: C₂₅H₁₉N₃O

SMILES:

O=C(n1c2cc(C)c(cc2nc1)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C25H19N3O/c1-16-12-23-24(13-17(16)2)28(15-26-23)25(29)20-14-22(18-8-4-3-5-9-18)27-21-11-7-6-10-19(20)21/h3-15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.551 kcal/mol

Physical Properties
Molecular Weight: 377.447 g/mol	logS: -7.78536	SlogP: 5.55684	Reactive groups: 0

Topological Properties
Globularity: 0.0610637	Sterimol/B1: 3.27112	Sterimol/B2: 4.87282	Sterimol/B3: 5.04191
Sterimol/B4: 7.86829	Sterimol/L: 18.0792

Surface and Volume Properties
Accessible surface: 647.869	Positive charged surface: 347.141	Negative charged surface: 292.631	Volume: 369.5
Hydrophobic surface: 573.89	Hydrophilic surface: 73.979

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.