MMsINC Database Search


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MMsINC code: MMs03439776

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O(C(=O)C(NC(=O)CNCc1ccccc1)CC(C)C)C

InChI:

InChI=1/C16H24N2O3/c1-12(2)9-14(16(20)21-3)18-15(19)11-17-10-13-7-5-4-6-8-13/h4-8,12,14,17H,9-11H2,1-3H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6248 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -3.26554	SlogP: 1.7465	Reactive groups: 0

Topological Properties
Globularity: 0.0653228	Sterimol/B1: 2.55179	Sterimol/B2: 3.03842	Sterimol/B3: 4.03258
Sterimol/B4: 8.50741	Sterimol/L: 16.6508

Surface and Volume Properties
Accessible surface: 600.944	Positive charged surface: 421.491	Negative charged surface: 179.453	Volume: 301.875
Hydrophobic surface: 472.474	Hydrophilic surface: 128.47

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.