MMsINC Database Search


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MMsINC code: MMs01762776

Type: Neutral
Formula: C₂₂H₃₀N₄O

SMILES:

O(CC)c1ccc(cc1)CNc1nc2c(n1CCN(CC)CC)cccc2

InChI:

InChI=1/C22H30N4O/c1-4-25(5-2)15-16-26-21-10-8-7-9-20(21)24-22(26)23-17-18-11-13-19(14-12-18)27-6-3/h7-14H,4-6,15-17H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7678 kcal/mol

Physical Properties
Molecular Weight: 366.509 g/mol	logS: -4.79459	SlogP: 4.9217	Reactive groups: 0

Topological Properties
Globularity: 0.075375	Sterimol/B1: 2.18089	Sterimol/B2: 2.18699	Sterimol/B3: 5.26508
Sterimol/B4: 11.0825	Sterimol/L: 18.4868

Surface and Volume Properties
Accessible surface: 700.35	Positive charged surface: 489.098	Negative charged surface: 211.252	Volume: 388.5
Hydrophobic surface: 593.136	Hydrophilic surface: 107.214

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

MMs01762777
IBS-ZINC01235404