MMsINC Database Search


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MMsINC code: MMs03499668

Type: Neutral
Formula: C₂₃H₂₉N₃O₂

SMILES:

O(CC)c1ccc(cc1)-c1n(CCOC)c(nc1)NCc1ccc(cc1)CC

InChI:

InChI=1/C23H29N3O2/c1-4-18-6-8-19(9-7-18)16-24-23-25-17-22(26(23)14-15-27-3)20-10-12-21(13-11-20)28-5-2/h6-13,17H,4-5,14-16H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4153 kcal/mol

Physical Properties
Molecular Weight: 379.504 g/mol	logS: -5.95376	SlogP: 5.30247	Reactive groups: 0

Topological Properties
Globularity: 0.026667	Sterimol/B1: 3.44738	Sterimol/B2: 3.82864	Sterimol/B3: 4.16013
Sterimol/B4: 7.09852	Sterimol/L: 23.2478

Surface and Volume Properties
Accessible surface: 729.113	Positive charged surface: 528.278	Negative charged surface: 200.835	Volume: 395.875
Hydrophobic surface: 628.86	Hydrophilic surface: 100.253

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.