MMsINC Database Search


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MMsINC code: MMs00509164

Type: Neutral
Formula: C₂₅H₂₁N₃O

SMILES:

O=C(N1CCc2c1cccc2)c1c(nn(c1C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H21N3O/c1-18-23(25(29)27-17-16-19-10-8-9-15-22(19)27)24(20-11-4-2-5-12-20)26-28(18)21-13-6-3-7-14-21/h2-15H,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.007 kcal/mol

Physical Properties
Molecular Weight: 379.463 g/mol	logS: -6.29523	SlogP: 5.05059	Reactive groups: 0

Topological Properties
Globularity: 0.18203	Sterimol/B1: 2.89491	Sterimol/B2: 3.43792	Sterimol/B3: 6.89014
Sterimol/B4: 8.86795	Sterimol/L: 14.9879

Surface and Volume Properties
Accessible surface: 630.399	Positive charged surface: 350.652	Negative charged surface: 279.747	Volume: 376.625
Hydrophobic surface: 588.554	Hydrophilic surface: 41.845

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.