MMsINC Database Search


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MMsINC code: MMs02096250

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(NC(CC(C)C)c1[nH]c2c(n1)cc(cc2)C)c1ccccc1

InChI:

InChI=1/C20H23N3O/c1-13(2)11-18(23-20(24)15-7-5-4-6-8-15)19-21-16-10-9-14(3)12-17(16)22-19/h4-10,12-13,18H,11H2,1-3H3,(H,21,22)(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4211 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.58377	SlogP: 4.48402	Reactive groups: 0

Topological Properties
Globularity: 0.104594	Sterimol/B1: 3.10237	Sterimol/B2: 4.72199	Sterimol/B3: 5.3521
Sterimol/B4: 7.10616	Sterimol/L: 16.8383

Surface and Volume Properties
Accessible surface: 618.257	Positive charged surface: 382.427	Negative charged surface: 235.831	Volume: 331.25
Hydrophobic surface: 521.962	Hydrophilic surface: 96.295

Pharmacophoric Properties
Hydrogen bond donors: 3	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.