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MMsINC code: MMs02168610

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(CC(=O)NCCN(C)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C21H23N3O2/c1-24(2)13-12-22-21(25)15-26-20-14-19(16-8-4-3-5-9-16)23-18-11-7-6-10-17(18)20/h3-11,14H,12-13,15H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.196 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.48944	SlogP: 2.9584	Reactive groups: 0

Topological Properties
Globularity: 0.0130642	Sterimol/B1: 2.43875	Sterimol/B2: 3.81366	Sterimol/B3: 5.72223
Sterimol/B4: 8.28406	Sterimol/L: 18.4279

Surface and Volume Properties
Accessible surface: 661.556	Positive charged surface: 444.673	Negative charged surface: 204.956	Volume: 351.375
Hydrophobic surface: 583.967	Hydrophilic surface: 77.589

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

MMs02168611
MAYBRIDGE-ZINC04336330