MMsINC Database Search


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MMsINC code: MMs00074605

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

Oc1c(cccc1CNc1nc2c(n1CC)cccc2)CC=C

InChI:

InChI=1/C19H21N3O/c1-3-8-14-9-7-10-15(18(14)23)13-20-19-21-16-11-5-6-12-17(16)22(19)4-2/h3,5-7,9-12,23H,1,4,8,13H2,2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9229 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.98811	SlogP: 4.63517	Reactive groups: 0

Topological Properties
Globularity: 0.0983689	Sterimol/B1: 2.45989	Sterimol/B2: 3.94345	Sterimol/B3: 4.71471
Sterimol/B4: 7.3425	Sterimol/L: 17.6324

Surface and Volume Properties
Accessible surface: 591.138	Positive charged surface: 373.85	Negative charged surface: 217.288	Volume: 317.75
Hydrophobic surface: 456.988	Hydrophilic surface: 134.15

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.