MMsINC Database Search


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MMsINC code: MMs01966052

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1ccc(N2CCN(CC2)C(=O)c2cc3c([nH]c(C)c3C)cc2)cc1

InChI:

InChI=1/C22H25N3O2/c1-15-16(2)23-21-9-4-17(14-20(15)21)22(26)25-12-10-24(11-13-25)18-5-7-19(27-3)8-6-18/h4-9,14,23H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.281 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -4.10975	SlogP: 3.75574	Reactive groups: 0

Topological Properties
Globularity: 0.0641169	Sterimol/B1: 2.63957	Sterimol/B2: 2.93343	Sterimol/B3: 5.62566
Sterimol/B4: 7.31055	Sterimol/L: 19.7458

Surface and Volume Properties
Accessible surface: 647.273	Positive charged surface: 442.902	Negative charged surface: 199.732	Volume: 362.375
Hydrophobic surface: 563.756	Hydrophilic surface: 83.517

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.