MMsINC Database Search


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MMsINC code: MMs03154289

Type: Neutral
Formula: C₂₅H₂₇N₃O₂

SMILES:

O(CC)c1ccc(cc1)-c1n(CCOC)c(nc1)NCc1c2c(ccc1)cccc2

InChI:

InChI=1/C25H27N3O2/c1-3-30-22-13-11-20(12-14-22)24-18-27-25(28(24)15-16-29-2)26-17-21-9-6-8-19-7-4-5-10-23(19)21/h4-14,18H,3,15-17H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8145 kcal/mol

Physical Properties
Molecular Weight: 401.51 g/mol	logS: -6.8425	SlogP: 5.8933	Reactive groups: 0

Topological Properties
Globularity: 0.0471947	Sterimol/B1: 3.92923	Sterimol/B2: 4.44055	Sterimol/B3: 4.75974
Sterimol/B4: 6.23377	Sterimol/L: 20.8823

Surface and Volume Properties
Accessible surface: 725.184	Positive charged surface: 491.431	Negative charged surface: 223.283	Volume: 410.875
Hydrophobic surface: 652.368	Hydrophilic surface: 72.816

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.