MMsINC Database Search


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MMsINC code: MMs02088222

Type: Neutral
Formula: C₂₃H₂₄N₄O₄

SMILES:

O1CCN(CC1)c1nnc(cc1)-c1ccc(NC(=O)c2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C23H24N4O4/c1-29-20-9-5-17(15-21(20)30-2)23(28)24-18-6-3-16(4-7-18)19-8-10-22(26-25-19)27-11-13-31-14-12-27/h3-10,15H,11-14H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.863 kcal/mol

Physical Properties
Molecular Weight: 420.469 g/mol	logS: -5.11564	SlogP: 3.2497	Reactive groups: 0

Topological Properties
Globularity: 0.0102679	Sterimol/B1: 2.37746	Sterimol/B2: 2.71219	Sterimol/B3: 3.21744
Sterimol/B4: 7.32942	Sterimol/L: 23.4698

Surface and Volume Properties
Accessible surface: 715.843	Positive charged surface: 508.617	Negative charged surface: 202.493	Volume: 395.375
Hydrophobic surface: 596.495	Hydrophilic surface: 119.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.