MMsINC Database Search


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MMsINC code: MMs01793729

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

Oc1ccc(N2C(=O)C(CC2=O)c2c3c(n(c2)CCCC)cccc3)cc1

InChI:

InChI=1/C22H22N2O3/c1-2-3-12-23-14-19(17-6-4-5-7-20(17)23)18-13-21(26)24(22(18)27)15-8-10-16(25)11-9-15/h4-11,14,18,25H,2-3,12-13H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0001 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.46914	SlogP: 4.4605	Reactive groups: 0

Topological Properties
Globularity: 0.0826197	Sterimol/B1: 2.35085	Sterimol/B2: 2.92032	Sterimol/B3: 4.79044
Sterimol/B4: 10.2587	Sterimol/L: 15.4662

Surface and Volume Properties
Accessible surface: 640.251	Positive charged surface: 378.453	Negative charged surface: 256.893	Volume: 355.125
Hydrophobic surface: 491.614	Hydrophilic surface: 148.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.