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MMsINC code: MMs01193324

Type: Ionized
Formula: C₁₆H₂₀N₃O₄-

SMILES:

O(CCn1c2c(nc1CNC(=O)CCC)cc(cc2)C(=O)[O-])C

InChI:

InChI=1/C16H21N3O4/c1-3-4-15(20)17-10-14-18-12-9-11(16(21)22)5-6-13(12)19(14)7-8-23-2/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,17,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5863 kcal/mol

Physical Properties
Molecular Weight: 318.353 g/mol	logS: -2.77338	SlogP: 0.9953	Reactive groups: 0

Topological Properties
Globularity: 0.076359	Sterimol/B1: 2.13586	Sterimol/B2: 4.34996	Sterimol/B3: 4.95422
Sterimol/B4: 5.59549	Sterimol/L: 17.3482

Surface and Volume Properties
Accessible surface: 555.925	Positive charged surface: 356.903	Negative charged surface: 199.022	Volume: 305.875
Hydrophobic surface: 358.634	Hydrophilic surface: 197.291

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs01193323
COMGENEX-ZINC06722670