MMsINC Database Search


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MMsINC code: MMs01957887

Type: Ionized
Formula: C₂₀H₂₀N₃O₂+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C1([NH2+]CC3)c2c(N(C)C1=O)cccc2

InChI:

InChI=1/C20H19N3O2/c1-23-17-6-4-3-5-15(17)20(19(23)24)18-13(9-10-21-20)14-11-12(25-2)7-8-16(14)22-18/h3-8,11,21-22H,9-10H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3524 kcal/mol

Physical Properties
Molecular Weight: 334.399 g/mol	logS: -3.7909	SlogP: 1.82747	Reactive groups: 0

Topological Properties
Globularity: 0.153507	Sterimol/B1: 2.36735	Sterimol/B2: 3.89214	Sterimol/B3: 6.0902
Sterimol/B4: 7.56491	Sterimol/L: 15.8098

Surface and Volume Properties
Accessible surface: 572.818	Positive charged surface: 414.974	Negative charged surface: 152.903	Volume: 326.125
Hydrophobic surface: 489.324	Hydrophilic surface: 83.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01957886
IBS-ZINC06623972