MMsINC Database Search


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MMsINC code: MMs01518305

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(C(=O)c1ccc(N(CC)CC)cc1)CC(=O)c1[nH]c(C)c(C(=O)C)c1C

InChI:

InChI=1/C21H26N2O4/c1-6-23(7-2)17-10-8-16(9-11-17)21(26)27-12-18(25)20-13(3)19(15(5)24)14(4)22-20/h8-11,22H,6-7,12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.299 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -3.82996	SlogP: 3.72004	Reactive groups: 0

Topological Properties
Globularity: 0.0192229	Sterimol/B1: 2.12125	Sterimol/B2: 2.52787	Sterimol/B3: 4.39529
Sterimol/B4: 7.11653	Sterimol/L: 20.616

Surface and Volume Properties
Accessible surface: 681.227	Positive charged surface: 429.454	Negative charged surface: 251.773	Volume: 368.875
Hydrophobic surface: 496.234	Hydrophilic surface: 184.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.