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MMsINC code: MMs01767103

Type: Neutral
Formula: C₂₃H₃₀N₄O

SMILES:

O(CC)c1ccccc1CNc1nc2c(n1CCN1CCCCC1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7055 kcal/mol

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

Topological Properties
Globularity: 0.218402	Sterimol/B1: 2.31936	Sterimol/B2: 7.17963	Sterimol/B3: 7.60956
Sterimol/B4: 8.17823	Sterimol/L: 13.9481

Surface and Volume Properties
Accessible surface: 709.988	Positive charged surface: 506.429	Negative charged surface: 203.559	Volume: 396.875
Hydrophobic surface: 653.032	Hydrophilic surface: 56.956

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

MMs01767104
IBS-ZINC01315427