MMsINC Database Search


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MMsINC code: MMs02723476

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O=C\1N(NC(=O)/C/1=C\c1ccc(N(CCC(C)C)C)cc1)c1ccccc1

InChI:

InChI=1/C22H25N3O2/c1-16(2)13-14-24(3)18-11-9-17(10-12-18)15-20-21(26)23-25(22(20)27)19-7-5-4-6-8-19/h4-12,15-16H,13-14H2,1-3H3,(H,23,26)/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.074 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.68445	SlogP: 3.6303	Reactive groups: 0

Topological Properties
Globularity: 0.0175664	Sterimol/B1: 2.19967	Sterimol/B2: 3.77116	Sterimol/B3: 4.28982
Sterimol/B4: 4.65602	Sterimol/L: 21.4894

Surface and Volume Properties
Accessible surface: 658.92	Positive charged surface: 417.09	Negative charged surface: 241.83	Volume: 368.375
Hydrophobic surface: 522.623	Hydrophilic surface: 136.297

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.