MMsINC Database Search


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MMsINC code: MMs00239810

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C(NC1CCCCC1)c1cccnc1Nc1cc2CCCc2cc1

InChI:

InChI=1/C21H25N3O/c25-21(24-17-8-2-1-3-9-17)19-10-5-13-22-20(19)23-18-12-11-15-6-4-7-16(15)14-18/h5,10-14,17H,1-4,6-9H2,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.414 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -5.03661	SlogP: 4.37634	Reactive groups: 0

Topological Properties
Globularity: 0.0444897	Sterimol/B1: 2.50117	Sterimol/B2: 3.25683	Sterimol/B3: 4.04969
Sterimol/B4: 8.69644	Sterimol/L: 17.7641

Surface and Volume Properties
Accessible surface: 618.458	Positive charged surface: 451.67	Negative charged surface: 166.788	Volume: 340.875
Hydrophobic surface: 575.27	Hydrophilic surface: 43.188

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.