MMsINC Database Search


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MMsINC code: MMs01008913

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

Oc1ccc(cc1)-c1[nH]c(nc1-c1ccccc1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C23H21N3O/c1-26(2)19-12-8-18(9-13-19)23-24-21(16-6-4-3-5-7-16)22(25-23)17-10-14-20(27)15-11-17/h3-15,27H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9614 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -7.03058	SlogP: 5.1823	Reactive groups: 0

Topological Properties
Globularity: 0.0260774	Sterimol/B1: 3.04096	Sterimol/B2: 3.21908	Sterimol/B3: 5.18066
Sterimol/B4: 6.6821	Sterimol/L: 17.5014

Surface and Volume Properties
Accessible surface: 640.15	Positive charged surface: 426.264	Negative charged surface: 213.886	Volume: 359.125
Hydrophobic surface: 568.687	Hydrophilic surface: 71.463

Pharmacophoric Properties
Hydrogen bond donors: 3	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.