MMsINC Database Search


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MMsINC code: MMs02583783

Type: Ionized
Formula: C₂₃H₂₈N₃O₂+

SMILES:

O(Cc1ccccc1)c1cc2c(NC(C)=C(C[NH+]3CCN(CC3)C)C2=O)cc1

InChI:

InChI=1/C23H27N3O2/c1-17-21(15-26-12-10-25(2)11-13-26)23(27)20-14-19(8-9-22(20)24-17)28-16-18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6017 kcal/mol

Physical Properties
Molecular Weight: 378.496 g/mol	logS: -3.96192	SlogP: 2.2445	Reactive groups: 1

Topological Properties
Globularity: 0.0491591	Sterimol/B1: 2.41882	Sterimol/B2: 3.31508	Sterimol/B3: 4.13412
Sterimol/B4: 9.04124	Sterimol/L: 19.5925

Surface and Volume Properties
Accessible surface: 689.623	Positive charged surface: 500.058	Negative charged surface: 189.565	Volume: 388
Hydrophobic surface: 620.78	Hydrophilic surface: 68.843

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02583782
OTAVA-ZINC04422616