MMsINC Database Search


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MMsINC code: MMs03861297

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O(CC(O)Cn1c2cc(C)c(cc2nc1)C)c1ccc(NC)cc1

InChI:

InChI=1/C19H23N3O2/c1-13-8-18-19(9-14(13)2)22(12-21-18)10-16(23)11-24-17-6-4-15(20-3)5-7-17/h4-9,12,16,20,23H,10-11H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1579 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.08507	SlogP: 3.40114	Reactive groups: 0

Topological Properties
Globularity: 0.0447543	Sterimol/B1: 3.61025	Sterimol/B2: 3.61262	Sterimol/B3: 4.04726
Sterimol/B4: 6.32886	Sterimol/L: 20.0299

Surface and Volume Properties
Accessible surface: 620.173	Positive charged surface: 431.473	Negative charged surface: 188.7	Volume: 326.25
Hydrophobic surface: 530.805	Hydrophilic surface: 89.368

Pharmacophoric Properties
Hydrogen bond donors: 2	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.