MMsINC Database Search


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MMsINC code: MMs02011293

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)CCNC(=O)C(=O)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C21H22N2O3/c1-14-19(17-6-4-5-7-18(17)23(14)2)20(24)21(25)22-13-12-15-8-10-16(26-3)11-9-15/h4-11H,12-13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4795 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.23941	SlogP: 3.39609	Reactive groups: 0

Topological Properties
Globularity: 0.0468449	Sterimol/B1: 2.02787	Sterimol/B2: 3.73388	Sterimol/B3: 4.29132
Sterimol/B4: 8.55141	Sterimol/L: 19.4087

Surface and Volume Properties
Accessible surface: 651.047	Positive charged surface: 420.557	Negative charged surface: 226.554	Volume: 345.875
Hydrophobic surface: 565.468	Hydrophilic surface: 85.579

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.