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MMsINC code: MMs00789133

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2)CC(C)C

InChI:

InChI=1/C19H21N3O/c1-12(2)10-18(23)20-17-11-14(9-8-13(17)3)19-21-15-6-4-5-7-16(15)22-19/h4-9,11-12H,10H2,1-3H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2212 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -6.09237	SlogP: 4.52292	Reactive groups: 0

Topological Properties
Globularity: 0.0167791	Sterimol/B1: 2.36984	Sterimol/B2: 2.8587	Sterimol/B3: 3.02009
Sterimol/B4: 9.47462	Sterimol/L: 16.5471

Surface and Volume Properties
Accessible surface: 592.355	Positive charged surface: 369.335	Negative charged surface: 223.02	Volume: 312.375
Hydrophobic surface: 489.077	Hydrophilic surface: 103.278

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