MMsINC Database Search


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MMsINC code: MMs01881617

Type: Ionized
Formula: C₂₁H₂₄N₃O₃+

SMILES:

O=C1C(C(=O)c2ccc(cc2)C)C(N(CC[NH+](C)C)C1=O)c1ncccc1

InChI:

InChI=1/C21H23N3O3/c1-14-7-9-15(10-8-14)19(25)17-18(16-6-4-5-11-22-16)24(13-12-23(2)3)21(27)20(17)26/h4-11,17-18H,12-13H2,1-3H3/p+1/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7475 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -3.00314	SlogP: 0.58152	Reactive groups: 0

Topological Properties
Globularity: 0.103664	Sterimol/B1: 3.60303	Sterimol/B2: 4.2562	Sterimol/B3: 5.39499
Sterimol/B4: 8.89211	Sterimol/L: 16.858

Surface and Volume Properties
Accessible surface: 651.198	Positive charged surface: 442.194	Negative charged surface: 209.004	Volume: 365.875
Hydrophobic surface: 504.456	Hydrophilic surface: 146.742

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01881612
IBS-ZINC04137420