MMsINC Database Search


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MMsINC code: MMs01159795

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(C)c1ccccc1-n1c(cc(C(=O)NCc2ncccc2)c1C)-c1ccccc1

InChI:

InChI=1/C25H23N3O2/c1-18-21(25(29)27-17-20-12-8-9-15-26-20)16-23(19-10-4-3-5-11-19)28(18)22-13-6-7-14-24(22)30-2/h3-16H,17H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.98 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -5.11373	SlogP: 5.05272	Reactive groups: 0

Topological Properties
Globularity: 0.101142	Sterimol/B1: 2.06235	Sterimol/B2: 3.79779	Sterimol/B3: 5.93834
Sterimol/B4: 9.89469	Sterimol/L: 17.9329

Surface and Volume Properties
Accessible surface: 697.018	Positive charged surface: 446.204	Negative charged surface: 250.814	Volume: 396
Hydrophobic surface: 634.936	Hydrophilic surface: 62.082

Pharmacophoric Properties
Hydrogen bond donors: 1	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.