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PUBCHEM-ZINC05423188

MMsINC code: MMs03265076

Type: Neutral
Formula: C₁₈H₂₆N₄O₅

SMILES:

O1CCCC1CN1CCC(NC(=O)c2cc([N+](=O)[O-])c(N)cc2OC)CC1

InChI:

InChI=1/C18H26N4O5/c1-26-17-10-15(19)16(22(24)25)9-14(17)18(23)20-12-4-6-21(7-5-12)11-13-3-2-8-27-13/h9-10,12-13H,2-8,11,19H2,1H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.9 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.429 g/mol	logS: -3.23779	SlogP: 1.5588	Reactive groups: 0

Topological Properties
Globularity: 0.0330432	Sterimol/B1: 2.55023	Sterimol/B2: 3.235	Sterimol/B3: 3.93037
Sterimol/B4: 8.84987	Sterimol/L: 19.4053

Surface and Volume Properties
Accessible surface: 653.37	Positive charged surface: 485.531	Negative charged surface: 167.84	Volume: 352.5
Hydrophobic surface: 484.95	Hydrophilic surface: 168.42

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03265077
PUBCHEM-ZINC05423188