MMsINC Database Search


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MMsINC code: MMs01345313

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

OC(C)c1nc2c(n1CC(=O)N(CC)c1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C23H23N3O2/c1-3-25(20-14-8-10-17-9-4-5-11-18(17)20)22(28)15-26-21-13-7-6-12-19(21)24-23(26)16(2)27/h4-14,16,27H,3,15H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.472 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.72417	SlogP: 4.6578	Reactive groups: 0

Topological Properties
Globularity: 0.19364	Sterimol/B1: 2.56824	Sterimol/B2: 5.41468	Sterimol/B3: 6.17865
Sterimol/B4: 6.54064	Sterimol/L: 15.3852

Surface and Volume Properties
Accessible surface: 616.317	Positive charged surface: 361.332	Negative charged surface: 246.426	Volume: 370.375
Hydrophobic surface: 500.176	Hydrophilic surface: 116.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.