MMsINC Database Search


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MMsINC code: MMs02048840

Type: Neutral
Formula: C₁₆H₂₃N₃O₃

SMILES:

O=C1N(CC(NC(=O)NCCOC)C1)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H23N3O3/c1-11-4-5-14(8-12(11)2)19-10-13(9-15(19)20)18-16(21)17-6-7-22-3/h4-5,8,13H,6-7,9-10H2,1-3H3,(H2,17,18,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5132 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -2.61601	SlogP: 1.35434	Reactive groups: 1

Topological Properties
Globularity: 0.0340074	Sterimol/B1: 2.95883	Sterimol/B2: 3.71839	Sterimol/B3: 4.06461
Sterimol/B4: 5.68145	Sterimol/L: 19.4023

Surface and Volume Properties
Accessible surface: 599.006	Positive charged surface: 439.432	Negative charged surface: 159.575	Volume: 304.125
Hydrophobic surface: 490.92	Hydrophilic surface: 108.086

Pharmacophoric Properties
Hydrogen bond donors: 2	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.