MMsINC Database Search


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MMsINC code: MMs00459575

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(C(C)(C)C)C(=O)NCCCNc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C21H25N3O2/c1-21(2,3)26-20(25)23-14-8-13-22-19-15-9-4-6-11-17(15)24-18-12-7-5-10-16(18)19/h4-7,9-12H,8,13-14H2,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.162 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -5.04935	SlogP: 4.7147	Reactive groups: 0

Topological Properties
Globularity: 0.0382512	Sterimol/B1: 2.13114	Sterimol/B2: 4.40756	Sterimol/B3: 4.91523
Sterimol/B4: 7.15458	Sterimol/L: 18.2304

Surface and Volume Properties
Accessible surface: 651.781	Positive charged surface: 418.456	Negative charged surface: 224.755	Volume: 357.75
Hydrophobic surface: 505.756	Hydrophilic surface: 146.025

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.