MMsINC Database Search


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MMsINC code: MMs03360231

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

Oc1ccc(cc1)/C(=N/NC(=O)CCCc1c2c([nH]c1)cccc2)/C

InChI:

InChI=1/C20H21N3O2/c1-14(15-9-11-17(24)12-10-15)22-23-20(25)8-4-5-16-13-21-19-7-3-2-6-18(16)19/h2-3,6-7,9-13,21,24H,4-5,8H2,1H3,(H,23,25)/b22-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.407 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.91742	SlogP: 3.73657	Reactive groups: 0

Topological Properties
Globularity: 0.0706538	Sterimol/B1: 2.14723	Sterimol/B2: 3.50839	Sterimol/B3: 5.6198
Sterimol/B4: 7.91899	Sterimol/L: 18.497

Surface and Volume Properties
Accessible surface: 637.092	Positive charged surface: 388.322	Negative charged surface: 243.532	Volume: 331.125
Hydrophobic surface: 481.447	Hydrophilic surface: 155.645

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.