MMsINC Database Search


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MMsINC code: MMs00713966

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O=C(NCCc1nc2c(n1CCCCC)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C22H27N3O/c1-3-4-7-15-25-20-12-6-5-11-19(20)24-21(25)13-14-23-22(26)18-10-8-9-17(2)16-18/h5-6,8-12,16H,3-4,7,13-15H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4776 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -5.53925	SlogP: 4.77379	Reactive groups: 0

Topological Properties
Globularity: 0.0711495	Sterimol/B1: 2.12286	Sterimol/B2: 3.95966	Sterimol/B3: 4.18197
Sterimol/B4: 10.9474	Sterimol/L: 18.7291

Surface and Volume Properties
Accessible surface: 677.644	Positive charged surface: 436.525	Negative charged surface: 241.119	Volume: 368.5
Hydrophobic surface: 587.742	Hydrophilic surface: 89.902

Pharmacophoric Properties
Hydrogen bond donors: 1	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.