MMsINC Database Search


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MMsINC code: MMs01184696

Type: Neutral
Formula: C₂₂H₂₉N₃O

SMILES:

O=C(N(Cc1nccn1Cc1ccccc1C)C1CCCCC1)C1CC1

InChI:

InChI=1/C22H29N3O/c1-17-7-5-6-8-19(17)15-24-14-13-23-21(24)16-25(22(26)18-11-12-18)20-9-3-2-4-10-20/h5-8,13-14,18,20H,2-4,9-12,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.975 kcal/mol

Physical Properties
Molecular Weight: 351.494 g/mol	logS: -3.77689	SlogP: 4.84392	Reactive groups: 0

Topological Properties
Globularity: 0.151946	Sterimol/B1: 2.86975	Sterimol/B2: 3.65203	Sterimol/B3: 5.67282
Sterimol/B4: 7.95099	Sterimol/L: 15.1489

Surface and Volume Properties
Accessible surface: 583.051	Positive charged surface: 397.988	Negative charged surface: 185.063	Volume: 364
Hydrophobic surface: 497.495	Hydrophilic surface: 85.556

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.