MMsINC Database Search


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MMsINC code: MMs00995401

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O=C(NCCc1nc2c(n1CCC(C)C)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C22H27N3O/c1-16(2)12-14-25-20-10-5-4-9-19(20)24-21(25)11-13-23-22(26)18-8-6-7-17(3)15-18/h4-10,15-16H,11-14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1984 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -5.53925	SlogP: 4.62969	Reactive groups: 0

Topological Properties
Globularity: 0.0718866	Sterimol/B1: 2.27485	Sterimol/B2: 5.71835	Sterimol/B3: 6.07296
Sterimol/B4: 6.07988	Sterimol/L: 18.5556

Surface and Volume Properties
Accessible surface: 660.485	Positive charged surface: 410.473	Negative charged surface: 250.012	Volume: 368.75
Hydrophobic surface: 560.039	Hydrophilic surface: 100.446

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.