MMsINC Database Search


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MMsINC code: MMs02130809

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O1c2c(NC1c1ccc(N(C)C)cc1)cc(cc2)CCC(OCC)=O

InChI:

InChI=1/C20H24N2O3/c1-4-24-19(23)12-6-14-5-11-18-17(13-14)21-20(25-18)15-7-9-16(10-8-15)22(2)3/h5,7-11,13,20-21H,4,6,12H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7559 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -3.60893	SlogP: 3.84687	Reactive groups: 1

Topological Properties
Globularity: 0.0332513	Sterimol/B1: 2.51913	Sterimol/B2: 4.26063	Sterimol/B3: 4.41756
Sterimol/B4: 5.13464	Sterimol/L: 22.117

Surface and Volume Properties
Accessible surface: 647.823	Positive charged surface: 472.724	Negative charged surface: 175.1	Volume: 343.625
Hydrophobic surface: 547.243	Hydrophilic surface: 100.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.