MMsINC Database Search


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MMsINC code: MMs03832800

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O=C1N(CC(=O)N(CC)CC)C(c2c1cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H23N3O2/c1-3-24(4-2)20(26)14-25-21(16-10-5-6-11-17(16)22(25)27)18-13-23-19-12-8-7-9-15(18)19/h5-13,21,23H,3-4,14H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0495 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -4.32622	SlogP: 3.677	Reactive groups: 0

Topological Properties
Globularity: 0.211173	Sterimol/B1: 2.59077	Sterimol/B2: 6.2582	Sterimol/B3: 6.57886
Sterimol/B4: 6.60458	Sterimol/L: 13.4039

Surface and Volume Properties
Accessible surface: 623.631	Positive charged surface: 375.129	Negative charged surface: 245.397	Volume: 360.75
Hydrophobic surface: 485.395	Hydrophilic surface: 138.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.