MMsINC Database Search


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MMsINC code: MMs01226610

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

Oc1ccccc1-c1nc(cc(n1)N1CCCc2c1cccc2)C

InChI:

InChI=1/C20H19N3O/c1-14-13-19(22-20(21-14)16-9-3-5-11-18(16)24)23-12-6-8-15-7-2-4-10-17(15)23/h2-5,7,9-11,13,24H,6,8,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5743 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -5.37301	SlogP: 4.24189	Reactive groups: 0

Topological Properties
Globularity: 0.176976	Sterimol/B1: 2.09205	Sterimol/B2: 4.49603	Sterimol/B3: 5.13775
Sterimol/B4: 9.11556	Sterimol/L: 15.0203

Surface and Volume Properties
Accessible surface: 575.624	Positive charged surface: 371.988	Negative charged surface: 197.408	Volume: 315.75
Hydrophobic surface: 521.378	Hydrophilic surface: 54.246

Pharmacophoric Properties
Hydrogen bond donors: 1	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.