MMsINC Database Search


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MMsINC code: MMs00785483

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(Nc1ccc(cc1)CCCC)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C18H19N3O/c1-2-3-4-13-5-8-15(9-6-13)21-18(22)14-7-10-16-17(11-14)20-12-19-16/h5-12H,2-4H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4318 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -5.79415	SlogP: 4.15777	Reactive groups: 0

Topological Properties
Globularity: 0.02557	Sterimol/B1: 2.48032	Sterimol/B2: 2.74159	Sterimol/B3: 4.45109
Sterimol/B4: 5.46535	Sterimol/L: 19.9362

Surface and Volume Properties
Accessible surface: 567.65	Positive charged surface: 375.795	Negative charged surface: 191.856	Volume: 296.75
Hydrophobic surface: 455.821	Hydrophilic surface: 111.829

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.