MMsINC Database Search


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MMsINC code: MMs03884810

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

OC1=C(C(=O)c2ccncc2)C(N(CCCN(C)C)C1=O)c1ccc(O)cc1

InChI:

InChI=1/C21H23N3O4/c1-23(2)12-3-13-24-18(14-4-6-16(25)7-5-14)17(20(27)21(24)28)19(26)15-8-10-22-11-9-15/h4-11,18,25,27H,3,12-13H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4451 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -2.34217	SlogP: 2.4127	Reactive groups: 1

Topological Properties
Globularity: 0.130824	Sterimol/B1: 3.72588	Sterimol/B2: 4.39754	Sterimol/B3: 5.14931
Sterimol/B4: 7.14339	Sterimol/L: 17.0791

Surface and Volume Properties
Accessible surface: 627.722	Positive charged surface: 458.766	Negative charged surface: 168.956	Volume: 365.75
Hydrophobic surface: 449.4	Hydrophilic surface: 178.322

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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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