MMsINC Database Search


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MMsINC code: MMs03085559

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1CCC2(CCCN(C2)c2ccncc2)CC1

InChI:

InChI=1/C22H27N3O2/c1-27-20-5-3-18(4-6-20)21(26)24-15-10-22(11-16-24)9-2-14-25(17-22)19-7-12-23-13-8-19/h3-8,12-13H,2,9-11,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.383 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -2.99466	SlogP: 3.613	Reactive groups: 0

Topological Properties
Globularity: 0.0939833	Sterimol/B1: 2.89277	Sterimol/B2: 4.13026	Sterimol/B3: 5.71821
Sterimol/B4: 6.49633	Sterimol/L: 17.7437

Surface and Volume Properties
Accessible surface: 622.665	Positive charged surface: 468.006	Negative charged surface: 154.659	Volume: 362.375
Hydrophobic surface: 559.738	Hydrophilic surface: 62.927

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.