MMsINC Database Search


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MMsINC code: MMs02090315

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(Nc1c2c([nH]c1)cccc2)N1CC(CC(C1)C)C

InChI:

InChI=1/C16H21N3O/c1-11-7-12(2)10-19(9-11)16(20)18-15-8-17-14-6-4-3-5-13(14)15/h3-6,8,11-12,17H,7,9-10H2,1-2H3,(H,18,20)/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8064 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -2.76979	SlogP: 3.6777	Reactive groups: 0

Topological Properties
Globularity: 0.0268093	Sterimol/B1: 2.58737	Sterimol/B2: 2.74041	Sterimol/B3: 3.26205
Sterimol/B4: 6.69398	Sterimol/L: 15.7914

Surface and Volume Properties
Accessible surface: 524.421	Positive charged surface: 350.886	Negative charged surface: 167.864	Volume: 276.75
Hydrophobic surface: 402.672	Hydrophilic surface: 121.749

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

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.