MMsINC Database Search


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MMsINC code: MMs03154414

Type: Neutral
Formula: C₂₄H₃₁N₃O₂

SMILES:

O(CC)c1ccccc1CNc1ncc(n1CCCC)-c1ccc(OCC)cc1

InChI:

InChI=1/C24H31N3O2/c1-4-7-16-27-22(19-12-14-21(15-13-19)28-5-2)18-26-24(27)25-17-20-10-8-9-11-23(20)29-6-3/h8-15,18H,4-7,16-17H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4064 kcal/mol

Physical Properties
Molecular Weight: 393.531 g/mol	logS: -6.24377	SlogP: 6.2925	Reactive groups: 0

Topological Properties
Globularity: 0.0812448	Sterimol/B1: 2.29699	Sterimol/B2: 3.73511	Sterimol/B3: 5.67928
Sterimol/B4: 8.71366	Sterimol/L: 19.8662

Surface and Volume Properties
Accessible surface: 728.272	Positive charged surface: 510.144	Negative charged surface: 218.128	Volume: 413.75
Hydrophobic surface: 616.554	Hydrophilic surface: 111.718

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: 0

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Ions/Tautomers related molecules: no related molecules available.