MMsINC Database Search


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MMsINC code: MMs02197962

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(Nc1ccncc1)c1ccc(cc1)-c1ncc(cc1)CCC

InChI:

InChI=1/C20H19N3O/c1-2-3-15-4-9-19(22-14-15)16-5-7-17(8-6-16)20(24)23-18-10-12-21-13-11-18/h4-14H,2-3H2,1H3,(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0223 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.42468	SlogP: 4.34837	Reactive groups: 0

Topological Properties
Globularity: 0.0137028	Sterimol/B1: 2.45565	Sterimol/B2: 3.44882	Sterimol/B3: 3.49405
Sterimol/B4: 4.38951	Sterimol/L: 20.7666

Surface and Volume Properties
Accessible surface: 601.913	Positive charged surface: 398.13	Negative charged surface: 198.789	Volume: 318.625
Hydrophobic surface: 511.327	Hydrophilic surface: 90.586

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.