MMsINC Database Search


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MMsINC code: MMs00174799

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C(Nc1ccc(N2CCN(CC2)C(=O)CC)cc1)c1ccccc1C

InChI:

InChI=1/C21H25N3O2/c1-3-20(25)24-14-12-23(13-15-24)18-10-8-17(9-11-18)22-21(26)19-7-5-4-6-16(19)2/h4-11H,3,12-15H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.127 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.18075	SlogP: 3.30592	Reactive groups: 0

Topological Properties
Globularity: 0.0388951	Sterimol/B1: 2.39867	Sterimol/B2: 3.49949	Sterimol/B3: 5.30278
Sterimol/B4: 5.75863	Sterimol/L: 20.7651

Surface and Volume Properties
Accessible surface: 637.626	Positive charged surface: 424.858	Negative charged surface: 212.768	Volume: 354.25
Hydrophobic surface: 543.504	Hydrophilic surface: 94.122

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.