MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01019227

Type: Neutral
Formula: C₂₃H₂₇N₃O₃

SMILES:

O1CCN(CC1)Cc1ccc(NC(=O)c2c3c(CN(CCC)C3=O)ccc2)cc1

InChI:

InChI=1/C23H27N3O3/c1-2-10-26-16-18-4-3-5-20(21(18)23(26)28)22(27)24-19-8-6-17(7-9-19)15-25-11-13-29-14-12-25/h3-9H,2,10-16H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.479 kcal/mol

Physical Properties
Molecular Weight: 393.487 g/mol	logS: -4.20932	SlogP: 3.6697	Reactive groups: 0

Topological Properties
Globularity: 0.0456078	Sterimol/B1: 2.22382	Sterimol/B2: 3.45684	Sterimol/B3: 5.07973
Sterimol/B4: 10.062	Sterimol/L: 20.0964

Surface and Volume Properties
Accessible surface: 693.615	Positive charged surface: 515.502	Negative charged surface: 178.114	Volume: 388.625
Hydrophobic surface: 591.119	Hydrophilic surface: 102.496

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

Ions/Tautomers related molecules

MMs01019228
CHEMDIV-ZINC06771286