MMsINC Database Search


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MMsINC code: MMs02064756

Type: Neutral
Formula: C₂₂H₂₉N₃O₂

SMILES:

O(C)c1ccccc1C(=O)NCC(N1CCN(CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C22H29N3O2/c1-17-8-10-18(11-9-17)20(25-14-12-24(2)13-15-25)16-23-22(26)19-6-4-5-7-21(19)27-3/h4-11,20H,12-16H2,1-3H3,(H,23,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.412 kcal/mol

Physical Properties
Molecular Weight: 367.493 g/mol	logS: -3.76783	SlogP: 2.81762	Reactive groups: 0

Topological Properties
Globularity: 0.102784	Sterimol/B1: 2.12755	Sterimol/B2: 3.64862	Sterimol/B3: 4.51008
Sterimol/B4: 9.5793	Sterimol/L: 16.9015

Surface and Volume Properties
Accessible surface: 667.869	Positive charged surface: 502.813	Negative charged surface: 165.056	Volume: 378.25
Hydrophobic surface: 628.575	Hydrophilic surface: 39.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02064757
IFLAB-ZINC04850804