MMsINC Database Search


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MMsINC code: MMs02035999

Type: Neutral
Formula: C₁₆H₂₃N₃O₃

SMILES:

OC(=O)C(N1CCNCC1)CC(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C16H23N3O3/c1-11-3-4-12(2)13(9-11)18-15(20)10-14(16(21)22)19-7-5-17-6-8-19/h3-4,9,14,17H,5-8,10H2,1-2H3,(H,18,20)(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.838 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -1.91279	SlogP: 0.99044	Reactive groups: 0

Topological Properties
Globularity: 0.143287	Sterimol/B1: 2.16591	Sterimol/B2: 3.71431	Sterimol/B3: 5.01516
Sterimol/B4: 8.0463	Sterimol/L: 14.0279

Surface and Volume Properties
Accessible surface: 554.663	Positive charged surface: 404.222	Negative charged surface: 150.441	Volume: 298.75
Hydrophobic surface: 430.369	Hydrophilic surface: 124.294

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.