MMsINC Database Search


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MMsINC code: MMs00795503

Type: Ionized
Formula: C₁₇H₂₅N₄O₃+

SMILES:

O=C(N1CC[NH+](CC1)C)CNC(=O)CNC(=O)Cc1ccccc1

InChI:

InChI=1/C17H24N4O3/c1-20-7-9-21(10-8-20)17(24)13-19-16(23)12-18-15(22)11-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3,(H,18,22)(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1883 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -1.85397	SlogP: -2.18163	Reactive groups: 0

Topological Properties
Globularity: 0.0488893	Sterimol/B1: 2.71346	Sterimol/B2: 4.11475	Sterimol/B3: 5.13439
Sterimol/B4: 5.48026	Sterimol/L: 19.1069

Surface and Volume Properties
Accessible surface: 638.861	Positive charged surface: 475.602	Negative charged surface: 163.26	Volume: 333.375
Hydrophobic surface: 455.987	Hydrophilic surface: 182.874

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00795502
CHEMBRIDGE-ZINC04833325