MMsINC Database Search


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MMsINC code: MMs00421225

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O(c1ccccc1NC(=O)CN1CCN(CC1)c1ncccc1)c1ccccc1

InChI:

InChI=1/C23H24N4O2/c28-23(18-26-14-16-27(17-15-26)22-12-6-7-13-24-22)25-20-10-4-5-11-21(20)29-19-8-2-1-3-9-19/h1-13H,14-18H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.041 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -4.19128	SlogP: 3.6346	Reactive groups: 0

Topological Properties
Globularity: 0.0598729	Sterimol/B1: 3.04844	Sterimol/B2: 3.1679	Sterimol/B3: 4.95801
Sterimol/B4: 6.41874	Sterimol/L: 21.6034

Surface and Volume Properties
Accessible surface: 690.417	Positive charged surface: 479.255	Negative charged surface: 211.162	Volume: 381.875
Hydrophobic surface: 634.585	Hydrophilic surface: 55.832

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

MMs00421226
ASINEX-ZINC04981444