MMsINC Database Search


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MMsINC code: MMs01404543

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C(NCC(=O)N1CCN(CC1)c1cccc(C)c1C)c1ccccc1

InChI:

InChI=1/C21H25N3O2/c1-16-7-6-10-19(17(16)2)23-11-13-24(14-12-23)20(25)15-22-21(26)18-8-4-3-5-9-18/h3-10H,11-15H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.111 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.10257	SlogP: 2.38204	Reactive groups: 0

Topological Properties
Globularity: 0.053749	Sterimol/B1: 3.25128	Sterimol/B2: 4.06533	Sterimol/B3: 4.30064
Sterimol/B4: 4.76027	Sterimol/L: 20.7956

Surface and Volume Properties
Accessible surface: 638.792	Positive charged surface: 409.614	Negative charged surface: 229.178	Volume: 355.375
Hydrophobic surface: 552.143	Hydrophilic surface: 86.649

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.