MMsINC Database Search


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MMsINC code: MMs01103819

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

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

InChI:

InChI=1/C22H27N3O2/c1-3-6-21(26)25-15-13-24(14-16-25)19-11-9-18(10-12-19)23-22(27)20-8-5-4-7-17(20)2/h4-5,7-12H,3,6,13-16H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.102 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -4.69597	SlogP: 3.69602	Reactive groups: 0

Topological Properties
Globularity: 0.0464608	Sterimol/B1: 2.34792	Sterimol/B2: 3.78793	Sterimol/B3: 5.44853
Sterimol/B4: 6.11143	Sterimol/L: 21.7696

Surface and Volume Properties
Accessible surface: 661.626	Positive charged surface: 452.174	Negative charged surface: 209.452	Volume: 370.5
Hydrophobic surface: 569.648	Hydrophilic surface: 91.978

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.