MMsINC Database Search


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MMsINC code: MMs01189860

Type: Ionized
Formula: C₂₃H₃₆N₃O₅+

SMILES:

O1CC[NH+](CC1)CCN(Cc1n(c2c(c1)cccc2)C)C(=O)COCCOCCOC

InChI:

InChI=1/C23H35N3O5/c1-24-21(17-20-5-3-4-6-22(20)24)18-26(8-7-25-9-11-29-12-10-25)23(27)19-31-16-15-30-14-13-28-2/h3-6,17H,7-16,18-19H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.922 kcal/mol

Physical Properties
Molecular Weight: 434.557 g/mol	logS: -2.35475	SlogP: 0.7272	Reactive groups: 0

Topological Properties
Globularity: 0.0713635	Sterimol/B1: 3.35206	Sterimol/B2: 4.16997	Sterimol/B3: 4.65222
Sterimol/B4: 9.86624	Sterimol/L: 20.0723

Surface and Volume Properties
Accessible surface: 787.037	Positive charged surface: 642.42	Negative charged surface: 141.387	Volume: 444.125
Hydrophobic surface: 691.723	Hydrophilic surface: 95.314

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01189859
COMGENEX-ZINC06708055