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MMsINC code: MMs01792392

Type: Neutral
Formula: C₂₁H₂₈N₄O₄

SMILES:

O(C)c1cc2c3c([nH]c2cc1)CCN(C3)C(=O)CN1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C21H28N4O4/c1-3-29-21(27)24-10-8-23(9-11-24)14-20(26)25-7-6-19-17(13-25)16-12-15(28-2)4-5-18(16)22-19/h4-5,12,22H,3,6-11,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2703 kcal/mol

Physical Properties
Molecular Weight: 400.479 g/mol	logS: -2.61943	SlogP: 2.10167	Reactive groups: 0

Topological Properties
Globularity: 0.0298285	Sterimol/B1: 3.02727	Sterimol/B2: 3.08118	Sterimol/B3: 4.95615
Sterimol/B4: 7.61781	Sterimol/L: 21.6442

Surface and Volume Properties
Accessible surface: 696.168	Positive charged surface: 551.449	Negative charged surface: 139.636	Volume: 382
Hydrophobic surface: 568.44	Hydrophilic surface: 127.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01792393
IBS-ZINC02129629