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MMsINC code: MMs02615326

Type: Ionized
Formula: C₁₉H₂₅N₄O₄+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1ccc(cc1)-c1nc(OC)cc(OC)n1

InChI:

InChI=1/C19H24N4O4/c1-25-16-13-17(26-2)22-18(21-16)14-3-5-15(6-4-14)19(24)20-7-8-23-9-11-27-12-10-23/h3-6,13H,7-12H2,1-2H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.206 kcal/mol

Physical Properties
Molecular Weight: 373.433 g/mol	logS: -4.00779	SlogP: -0.1943	Reactive groups: 0

Topological Properties
Globularity: 0.0213071	Sterimol/B1: 2.27983	Sterimol/B2: 3.15899	Sterimol/B3: 3.84495
Sterimol/B4: 9.37834	Sterimol/L: 19.6779

Surface and Volume Properties
Accessible surface: 666.403	Positive charged surface: 524.891	Negative charged surface: 136.66	Volume: 362.625
Hydrophobic surface: 531.931	Hydrophilic surface: 134.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs02615325
PEAKDALE-ZINC01742424