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MMsINC code: MMs00390790

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CCN(C)C)C1=O)c1ccc(O)cc1

InChI:

InChI=1/C21H22N2O4/c1-22(2)12-13-23-18(14-8-10-16(24)11-9-14)17(20(26)21(23)27)19(25)15-6-4-3-5-7-15/h3-11,18,24,26H,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)=91.9767 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -3.39854	SlogP: 2.6276	Reactive groups: 1

Topological Properties
Globularity: 0.147283	Sterimol/B1: 3.3065	Sterimol/B2: 5.21706	Sterimol/B3: 5.3762
Sterimol/B4: 6.27915	Sterimol/L: 15.8947

Surface and Volume Properties
Accessible surface: 612.553	Positive charged surface: 402.179	Negative charged surface: 210.374	Volume: 352
Hydrophobic surface: 452.127	Hydrophilic surface: 160.426

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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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