MMsINC Database Search


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MMsINC code: MMs00186599

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C21H24N2O3/c1-6-26-21(24)20-14(2)23(16-9-7-15(8-10-16)22(3)4)19-12-11-17(25-5)13-18(19)20/h7-13H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.167 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.39277	SlogP: 4.19022	Reactive groups: 0

Topological Properties
Globularity: 0.0633305	Sterimol/B1: 2.13342	Sterimol/B2: 2.6229	Sterimol/B3: 4.81322
Sterimol/B4: 10.948	Sterimol/L: 16.9922

Surface and Volume Properties
Accessible surface: 652.442	Positive charged surface: 469.114	Negative charged surface: 178.647	Volume: 355.375
Hydrophobic surface: 580.602	Hydrophilic surface: 71.84

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.