MMsINC Database Search


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MMsINC code: MMs01658067

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O=C1N(CCC1)Cc1ccc(cc1)C(OCC(=O)c1c2c([nH]c1C)cccc2)=O

InChI:

InChI=1/C23H22N2O4/c1-15-22(18-5-2-3-6-19(18)24-15)20(26)14-29-23(28)17-10-8-16(9-11-17)13-25-12-4-7-21(25)27/h2-3,5-6,8-11,24H,4,7,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6259 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -4.74182	SlogP: 3.90482	Reactive groups: 0

Topological Properties
Globularity: 0.0445293	Sterimol/B1: 2.30388	Sterimol/B2: 3.86981	Sterimol/B3: 4.16961
Sterimol/B4: 8.08853	Sterimol/L: 20.567

Surface and Volume Properties
Accessible surface: 688.088	Positive charged surface: 416.253	Negative charged surface: 267.016	Volume: 375.625
Hydrophobic surface: 546.441	Hydrophilic surface: 141.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.