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MMsINC code: MMs01856565

Type: Neutral
Formula: C₂₃H₃₀N₄O

SMILES:

O(CC)c1ccc(cc1)CNc1nc2c(n1CCN1CCCCC1)cccc2

InChI:

InChI=1/C23H30N4O/c1-2-28-20-12-10-19(11-13-20)18-24-23-25-21-8-4-5-9-22(21)27(23)17-16-26-14-6-3-7-15-26/h4-5,8-13H,2-3,6-7,14-18H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7322 kcal/mol

Physical Properties
Molecular Weight: 378.52 g/mol	logS: -4.89432	SlogP: 5.0658	Reactive groups: 0

Topological Properties
Globularity: 0.0635194	Sterimol/B1: 3.21434	Sterimol/B2: 4.12752	Sterimol/B3: 6.95074
Sterimol/B4: 7.2539	Sterimol/L: 18.6677

Surface and Volume Properties
Accessible surface: 713.904	Positive charged surface: 512.189	Negative charged surface: 201.716	Volume: 392.375
Hydrophobic surface: 645.858	Hydrophilic surface: 68.046

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01856566
IBS-ZINC02415150