MMsINC Database Search


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MMsINC code: MMs00402257

Type: Ionized
Formula: C₁₇H₂₃N₄O₄+

SMILES:

O1CC[NH+](CC1)CCNC(=O)Nc1cnc2c(cc(OC)cc2)c1O

InChI:

InChI=1/C17H22N4O4/c1-24-12-2-3-14-13(10-12)16(22)15(11-19-14)20-17(23)18-4-5-21-6-8-25-9-7-21/h2-3,10-11H,4-9H2,1H3,(H,19,22)(H2,18,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.038 kcal/mol

Physical Properties
Molecular Weight: 347.395 g/mol	logS: -1.87014	SlogP: -0.0144	Reactive groups: 0

Topological Properties
Globularity: 0.0233037	Sterimol/B1: 2.75193	Sterimol/B2: 3.85048	Sterimol/B3: 3.99424
Sterimol/B4: 4.4387	Sterimol/L: 20.8362

Surface and Volume Properties
Accessible surface: 617.325	Positive charged surface: 495.055	Negative charged surface: 117.115	Volume: 330.625
Hydrophobic surface: 454.742	Hydrophilic surface: 162.583

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs00402256
ASINEX-ZINC04907668