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MMsINC code: MMs01177540

Type: Neutral
Formula: C₂₃H₃₀N₃O₃+

SMILES:

O(C)c1ccccc1CN(C(=O)C[NH2+]CCOC)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H29N3O3/c1-28-14-12-24-16-23(27)26(17-19-7-3-6-10-22(19)29-2)13-11-18-15-25-21-9-5-4-8-20(18)21/h3-10,15,24-25H,11-14,16-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9968 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -3.47986	SlogP: 2.22397	Reactive groups: 0

Topological Properties
Globularity: 0.0911659	Sterimol/B1: 2.76629	Sterimol/B2: 5.24391	Sterimol/B3: 5.70692
Sterimol/B4: 8.82636	Sterimol/L: 17.3223

Surface and Volume Properties
Accessible surface: 715.625	Positive charged surface: 522.288	Negative charged surface: 188.084	Volume: 410.25
Hydrophobic surface: 611.718	Hydrophilic surface: 103.907

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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Ions/Tautomers related molecules

MMs01177541
COMGENEX-ZINC06670543