MMsINC Database Search


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MMsINC code: MMs03907310

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C(NC(CC)C)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H21N3O2/c1-3-11(2)19-16(21)15(20)17-9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10-11,18H,3,8-9H2,1-2H3,(H,17,20)(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3704 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -2.91114	SlogP: 1.74127	Reactive groups: 0

Topological Properties
Globularity: 0.0405079	Sterimol/B1: 2.27377	Sterimol/B2: 2.99384	Sterimol/B3: 4.33169
Sterimol/B4: 6.30215	Sterimol/L: 17.5831

Surface and Volume Properties
Accessible surface: 572.748	Positive charged surface: 369.651	Negative charged surface: 198.325	Volume: 290.125
Hydrophobic surface: 393.652	Hydrophilic surface: 179.096

Pharmacophoric Properties
Hydrogen bond donors: 3	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.