MMsINC Database Search


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MMsINC code: MMs01754862

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O(C(C)C)c1ccc(cc1)-c1nc(N2CCCCC2)c2c(n1)cccc2

InChI:

InChI=1/C22H25N3O/c1-16(2)26-18-12-10-17(11-13-18)21-23-20-9-5-4-8-19(20)22(24-21)25-14-6-3-7-15-25/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.979 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -6.5177	SlogP: 5.0743	Reactive groups: 0

Topological Properties
Globularity: 0.0489815	Sterimol/B1: 2.88487	Sterimol/B2: 4.36211	Sterimol/B3: 5.54772
Sterimol/B4: 7.03248	Sterimol/L: 16.8114

Surface and Volume Properties
Accessible surface: 646.364	Positive charged surface: 426.079	Negative charged surface: 209.411	Volume: 355.625
Hydrophobic surface: 565.776	Hydrophilic surface: 80.588

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.