MMsINC Database Search


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MMsINC code: MMs01181650

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O1c2cc(ccc2OC1)CN(C(C)C)C(=O)CN1Cc2c(cccc2)C1=O

InChI:

InChI=1/C21H22N2O4/c1-14(2)23(10-15-7-8-18-19(9-15)27-13-26-18)20(24)12-22-11-16-5-3-4-6-17(16)21(22)25/h3-9,14H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.8 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -3.99142	SlogP: 3.3411	Reactive groups: 0

Topological Properties
Globularity: 0.0775133	Sterimol/B1: 2.38532	Sterimol/B2: 4.04407	Sterimol/B3: 5.20658
Sterimol/B4: 7.30849	Sterimol/L: 17.1682

Surface and Volume Properties
Accessible surface: 611.125	Positive charged surface: 395.049	Negative charged surface: 216.076	Volume: 349.75
Hydrophobic surface: 453.278	Hydrophilic surface: 157.847

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.