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MMsINC code: MMs03478081

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

OC1=C(C(=O)c2ccncc2)C(N(CCN(C)C)C1=O)c1cc(O)ccc1

InChI:

InChI=1/C20H21N3O4/c1-22(2)10-11-23-17(14-4-3-5-15(24)12-14)16(19(26)20(23)27)18(25)13-6-8-21-9-7-13/h3-9,12,17,24,26H,10-11H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2733 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -2.1404	SlogP: 2.0226	Reactive groups: 1

Topological Properties
Globularity: 0.299174	Sterimol/B1: 2.95944	Sterimol/B2: 5.4154	Sterimol/B3: 6.3949
Sterimol/B4: 7.10162	Sterimol/L: 15.0809

Surface and Volume Properties
Accessible surface: 622.238	Positive charged surface: 443.037	Negative charged surface: 179.202	Volume: 351.25
Hydrophobic surface: 445.252	Hydrophilic surface: 176.986

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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