MMsINC Database Search


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MMsINC code: MMs00843448

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O=C1N(CC(C1)C(=O)NCc1cccnc1)CCC(C)C

InChI:

InChI=1/C16H23N3O2/c1-12(2)5-7-19-11-14(8-15(19)20)16(21)18-10-13-4-3-6-17-9-13/h3-4,6,9,12,14H,5,7-8,10-11H2,1-2H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.835 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -1.68611	SlogP: 1.8588	Reactive groups: 0

Topological Properties
Globularity: 0.0507031	Sterimol/B1: 2.53218	Sterimol/B2: 3.38014	Sterimol/B3: 3.76309
Sterimol/B4: 5.23751	Sterimol/L: 18.8485

Surface and Volume Properties
Accessible surface: 574.997	Positive charged surface: 419.33	Negative charged surface: 155.667	Volume: 296.625
Hydrophobic surface: 433.735	Hydrophilic surface: 141.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.