MMsINC Database Search


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MMsINC code: MMs03116940

Type: Neutral
Formula: C₂₁H₂₇N₃O₂

SMILES:

O=C(Nc1cc(C(=O)N(CC)CC)c(N(C)C)cc1)c1ccccc1C

InChI:

InChI=1/C21H27N3O2/c1-6-24(7-2)21(26)18-14-16(12-13-19(18)23(4)5)22-20(25)17-11-9-8-10-15(17)3/h8-14H,6-7H2,1-5H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.435 kcal/mol

Physical Properties
Molecular Weight: 353.466 g/mol	logS: -4.45076	SlogP: 3.79532	Reactive groups: 0

Topological Properties
Globularity: 0.131041	Sterimol/B1: 2.34085	Sterimol/B2: 3.8073	Sterimol/B3: 5.42206
Sterimol/B4: 9.32252	Sterimol/L: 16.1999

Surface and Volume Properties
Accessible surface: 634.188	Positive charged surface: 444.609	Negative charged surface: 189.579	Volume: 365.5
Hydrophobic surface: 548.654	Hydrophilic surface: 85.534

Pharmacophoric Properties
Hydrogen bond donors: 1	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.