MMsINC Database Search


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MMsINC code: MMs00402274

Type: Ionized
Formula: C₁₅H₂₁N₄O₃+

SMILES:

O(C)c1cc2c(ncc(NC(=O)NCC[NH+](C)C)c2O)cc1

InChI:

InChI=1/C15H20N4O3/c1-19(2)7-6-16-15(21)18-13-9-17-12-5-4-10(22-3)8-11(12)14(13)20/h4-5,8-9H,6-7H2,1-3H3,(H,17,20)(H2,16,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4845 kcal/mol

Physical Properties
Molecular Weight: 305.358 g/mol	logS: -1.57866	SlogP: 0.215	Reactive groups: 0

Topological Properties
Globularity: 0.0256654	Sterimol/B1: 3.35987	Sterimol/B2: 3.42011	Sterimol/B3: 3.47796
Sterimol/B4: 4.86344	Sterimol/L: 19.6283

Surface and Volume Properties
Accessible surface: 568.224	Positive charged surface: 461.599	Negative charged surface: 102.025	Volume: 298.25
Hydrophobic surface: 386.962	Hydrophilic surface: 181.262

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00402273
ASINEX-ZINC04907717