MMsINC Database Search


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MMsINC code: MMs01905915

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(C)c1cc2c(nc(nc2N2CC(CCC2)(C)C)-c2ccccc2)cc1OC

InChI:

InChI=1/C23H27N3O2/c1-23(2)11-8-12-26(15-23)22-17-13-19(27-3)20(28-4)14-18(17)24-21(25-22)16-9-6-5-7-10-16/h5-7,9-10,13-14H,8,11-12,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.253 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -6.3172	SlogP: 4.9404	Reactive groups: 0

Topological Properties
Globularity: 0.100121	Sterimol/B1: 2.4301	Sterimol/B2: 4.79578	Sterimol/B3: 6.07212
Sterimol/B4: 9.82975	Sterimol/L: 14.448

Surface and Volume Properties
Accessible surface: 651.599	Positive charged surface: 469.862	Negative charged surface: 171.809	Volume: 380.5
Hydrophobic surface: 571.775	Hydrophilic surface: 79.824

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.