MMsINC Database Search


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MMsINC code: MMs03136171

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O(C)c1ccc(-n2nc(cc2C(=O)N2CCCCC2)-c2ccccc2)cc1

InChI:

InChI=1/C22H23N3O2/c1-27-19-12-10-18(11-13-19)25-21(22(26)24-14-6-3-7-15-24)16-20(23-25)17-8-4-2-5-9-17/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.738 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -4.93156	SlogP: 4.174	Reactive groups: 0

Topological Properties
Globularity: 0.053105	Sterimol/B1: 2.61705	Sterimol/B2: 3.98601	Sterimol/B3: 6.10166
Sterimol/B4: 8.25914	Sterimol/L: 16.9759

Surface and Volume Properties
Accessible surface: 632.159	Positive charged surface: 429.739	Negative charged surface: 202.42	Volume: 357
Hydrophobic surface: 586.928	Hydrophilic surface: 45.231

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.