MMsINC Database Search


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MMsINC code: MMs01690376

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O1CCN(CC1)C(=O)\C(=C\c1cc(ccc1)C)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H21N3O2/c1-15-5-4-6-16(13-15)14-17(21(25)24-9-11-26-12-10-24)20-22-18-7-2-3-8-19(18)23-20/h2-8,13-14H,9-12H2,1H3,(H,22,23)/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.391 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.72525	SlogP: 3.27072	Reactive groups: 0

Topological Properties
Globularity: 0.158855	Sterimol/B1: 2.1845	Sterimol/B2: 3.5709	Sterimol/B3: 4.99949
Sterimol/B4: 11.1853	Sterimol/L: 14.5333

Surface and Volume Properties
Accessible surface: 599.065	Positive charged surface: 392.408	Negative charged surface: 206.656	Volume: 339
Hydrophobic surface: 529.794	Hydrophilic surface: 69.271

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.