MMsINC Database Search


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MMsINC code: MMs03033404

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C23H23N3O2/c1-3-25(4-2)22(27)15-26-14-16(17-9-6-8-12-21(17)26)13-19-18-10-5-7-11-20(18)24-23(19)28/h5-14H,3-4,15H2,1-2H3,(H,24,28)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1769 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -4.89759	SlogP: 4.2688	Reactive groups: 0

Topological Properties
Globularity: 0.120146	Sterimol/B1: 3.54976	Sterimol/B2: 4.86701	Sterimol/B3: 5.71135
Sterimol/B4: 6.86573	Sterimol/L: 15.7576

Surface and Volume Properties
Accessible surface: 637.078	Positive charged surface: 387.067	Negative charged surface: 245.847	Volume: 370.875
Hydrophobic surface: 488.444	Hydrophilic surface: 148.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.