MMsINC Database Search


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MMsINC code: MMs00399878

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)CCC)c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H25N3O2/c1-4-6-19(26)24-20(16-8-11-17(12-9-16)25(2)3)18-13-10-15-7-5-14-23-21(15)22(18)27/h5,7-14,20,27H,4,6H2,1-3H3,(H,24,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.807 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -4.17726	SlogP: 4.1076	Reactive groups: 0

Topological Properties
Globularity: 0.141018	Sterimol/B1: 2.43503	Sterimol/B2: 3.8821	Sterimol/B3: 4.20157
Sterimol/B4: 12.2103	Sterimol/L: 16.3594

Surface and Volume Properties
Accessible surface: 649.103	Positive charged surface: 468.852	Negative charged surface: 175.446	Volume: 367
Hydrophobic surface: 545.88	Hydrophilic surface: 103.223

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.