MMsINC Database Search


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MMsINC code: MMs01199803

Type: Neutral
Formula: C₂₂H₂₉N₃O

SMILES:

O=C(N1CCCCC1)c1c(nn(c1C(C)C)-c1cc(ccc1)C)C1CC1

InChI:

InChI=1/C22H29N3O/c1-15(2)21-19(22(26)24-12-5-4-6-13-24)20(17-10-11-17)23-25(21)18-9-7-8-16(3)14-18/h7-9,14-15,17H,4-6,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6569 kcal/mol

Physical Properties
Molecular Weight: 351.494 g/mol	logS: -4.13882	SlogP: 4.80762	Reactive groups: 0

Topological Properties
Globularity: 0.158381	Sterimol/B1: 2.75641	Sterimol/B2: 3.26401	Sterimol/B3: 6.23855
Sterimol/B4: 8.21016	Sterimol/L: 15.5026

Surface and Volume Properties
Accessible surface: 614.116	Positive charged surface: 409.795	Negative charged surface: 204.321	Volume: 371.25
Hydrophobic surface: 521.312	Hydrophilic surface: 92.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.