MMsINC Database Search


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MMsINC code: MMs02708521

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

Oc1cc(NC(c2c3c([nH]c2C)cccc3)c2cccnc2)ccc1

InChI:

InChI=1/C21H19N3O/c1-14-20(18-9-2-3-10-19(18)23-14)21(15-6-5-11-22-13-15)24-16-7-4-8-17(25)12-16/h2-13,21,23-25H,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6863 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -3.70034	SlogP: 4.87392	Reactive groups: 0

Topological Properties
Globularity: 0.314135	Sterimol/B1: 2.41126	Sterimol/B2: 4.52818	Sterimol/B3: 6.70342
Sterimol/B4: 8.11315	Sterimol/L: 14.4297

Surface and Volume Properties
Accessible surface: 572.82	Positive charged surface: 343.041	Negative charged surface: 226.56	Volume: 327.25
Hydrophobic surface: 473.521	Hydrophilic surface: 99.299

Pharmacophoric Properties
Hydrogen bond donors: 3	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.