MMsINC Database Search


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MMsINC code: MMs02001958

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(NC(C)c1nc2c(n1CC(C)C)cccc2)c1ccccc1

InChI:

InChI=1/C20H23N3O/c1-14(2)13-23-18-12-8-7-11-17(18)22-19(23)15(3)21-20(24)16-9-5-4-6-10-16/h4-12,14-15H,13H2,1-3H3,(H,21,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5931 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -4.5024	SlogP: 4.5452	Reactive groups: 0

Topological Properties
Globularity: 0.147434	Sterimol/B1: 2.39265	Sterimol/B2: 4.05119	Sterimol/B3: 6.74499
Sterimol/B4: 7.46268	Sterimol/L: 15.7509

Surface and Volume Properties
Accessible surface: 599.641	Positive charged surface: 351.43	Negative charged surface: 248.211	Volume: 334.375
Hydrophobic surface: 496.011	Hydrophilic surface: 103.63

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.