MMsINC Database Search


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MMsINC code: MMs00927635

Type: Ionized
Formula: C₂₁H₂₁N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)N(C)c1cc(ccc1)C)CC

InChI:

InChI=1/C21H22N2O3/c1-4-23-18-11-6-5-10-16(18)17(20(23)21(25)26)13-19(24)22(3)15-9-7-8-14(2)12-15/h5-12H,4,13H2,1-3H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1334 kcal/mol

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -4.67816	SlogP: 2.80499	Reactive groups: 0

Topological Properties
Globularity: 0.101265	Sterimol/B1: 3.20853	Sterimol/B2: 4.23967	Sterimol/B3: 4.99664
Sterimol/B4: 7.92055	Sterimol/L: 17.171

Surface and Volume Properties
Accessible surface: 611.233	Positive charged surface: 365.884	Negative charged surface: 241.731	Volume: 347
Hydrophobic surface: 506.466	Hydrophilic surface: 104.767

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

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Parent related molecule:

MMs00927634
CHEMDIV-ZINC04116203