MMsINC Database Search


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MMsINC code: MMs01426723

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O(C)c1ccc(N2CCN(CC2)c2nc3c(cccc3C)c(c2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.466 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -4.76745	SlogP: 4.18684	Reactive groups: 0

Topological Properties
Globularity: 0.0308402	Sterimol/B1: 2.15007	Sterimol/B2: 3.06775	Sterimol/B3: 3.6019
Sterimol/B4: 8.28846	Sterimol/L: 20.0074

Surface and Volume Properties
Accessible surface: 624.111	Positive charged surface: 437.242	Negative charged surface: 181.559	Volume: 354.125
Hydrophobic surface: 576.09	Hydrophilic surface: 48.021

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.