MMsINC Database Search


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MMsINC code: MMs01428376

Type: Neutral
Formula: C₂₃H₂₆N₄O₂

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)c1cc2nc(CC)c(nc2cc1)CC

InChI:

InChI=1/C23H26N4O2/c1-3-17-18(4-2)25-21-15-16(9-10-19(21)24-17)23(28)26-20-7-5-6-8-22(20)27-11-13-29-14-12-27/h5-10,15H,3-4,11-14H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.881 kcal/mol

Physical Properties
Molecular Weight: 390.487 g/mol	logS: -3.90328	SlogP: 3.84344	Reactive groups: 0

Topological Properties
Globularity: 0.0379044	Sterimol/B1: 2.72444	Sterimol/B2: 3.0564	Sterimol/B3: 4.21237
Sterimol/B4: 8.38614	Sterimol/L: 17.5105

Surface and Volume Properties
Accessible surface: 677.809	Positive charged surface: 464.505	Negative charged surface: 213.305	Volume: 385.75
Hydrophobic surface: 550.334	Hydrophilic surface: 127.475

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: no related molecules available.