MMsINC Database Search


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MMsINC code: MMs01000001

Type: Ionized
Formula: C₂₄H₂₇N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)N(CCC)c1ccc(cc1)CC)CC

InChI:

InChI=1/C24H28N2O3/c1-4-15-26(18-13-11-17(5-2)12-14-18)22(27)16-20-19-9-7-8-10-21(19)25(6-3)23(20)24(28)29/h7-14H,4-6,15-16H2,1-3H3,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2575 kcal/mol

Physical Properties
Molecular Weight: 391.491 g/mol	logS: -5.72236	SlogP: 3.83914	Reactive groups: 0

Topological Properties
Globularity: 0.149431	Sterimol/B1: 2.07289	Sterimol/B2: 4.97198	Sterimol/B3: 5.08117
Sterimol/B4: 9.32461	Sterimol/L: 17.3896

Surface and Volume Properties
Accessible surface: 681.24	Positive charged surface: 426.576	Negative charged surface: 250.403	Volume: 400.25
Hydrophobic surface: 537.877	Hydrophilic surface: 143.363

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs01000000
CHEMDIV-ZINC06720679