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MMsINC code: MMs00919270

Type: Ionized
Formula: C₂₂H₂₃N₂O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)N(CCC)c1ccc(cc1)CC

InChI:

InChI=1/C22H24N2O3/c1-3-13-24(16-11-9-15(4-2)10-12-16)20(25)14-18-17-7-5-6-8-19(17)23-21(18)22(26)27/h5-12,23H,3-4,13-14H2,1-2H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5692 kcal/mol

Physical Properties
Molecular Weight: 363.437 g/mol	logS: -5.50114	SlogP: 3.07944	Reactive groups: 0

Topological Properties
Globularity: 0.124353	Sterimol/B1: 2.06253	Sterimol/B2: 4.35661	Sterimol/B3: 5.84536
Sterimol/B4: 9.29958	Sterimol/L: 17.4194

Surface and Volume Properties
Accessible surface: 643.427	Positive charged surface: 382.244	Negative charged surface: 257.468	Volume: 361.25
Hydrophobic surface: 483.043	Hydrophilic surface: 160.384

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00919269
CHEMDIV-ZINC03906741