MMsINC Database Search


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MMsINC code: MMs00886337

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O=C(NCCCc1nc2c(n1CCCCC)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.438 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -5.2671	SlogP: 4.85547	Reactive groups: 0

Topological Properties
Globularity: 0.1032	Sterimol/B1: 2.02329	Sterimol/B2: 3.95006	Sterimol/B3: 4.65753
Sterimol/B4: 10.7679	Sterimol/L: 18.4039

Surface and Volume Properties
Accessible surface: 675.402	Positive charged surface: 438.188	Negative charged surface: 237.214	Volume: 367.5
Hydrophobic surface: 586.677	Hydrophilic surface: 88.725

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.