MMsINC Database Search


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MMsINC code: MMs01286294

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C(NC(C)c1nc2c(n1CCCC)cccc2)Cc1ccccc1

InChI:

InChI=1/C21H25N3O/c1-3-4-14-24-19-13-9-8-12-18(19)23-21(24)16(2)22-20(25)15-17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.613 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -4.87732	SlogP: 4.61817	Reactive groups: 0

Topological Properties
Globularity: 0.0986865	Sterimol/B1: 2.48689	Sterimol/B2: 3.07689	Sterimol/B3: 5.03205
Sterimol/B4: 9.88122	Sterimol/L: 17.5709

Surface and Volume Properties
Accessible surface: 651.546	Positive charged surface: 417.799	Negative charged surface: 233.747	Volume: 353.625
Hydrophobic surface: 559.205	Hydrophilic surface: 92.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.