MMsINC Database Search


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MMsINC code: MMs02669818

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(Nc1cc2c(cc1)cccc2)c1n(nc(c1)CCC)C

InChI:

InChI=1/C18H19N3O/c1-3-6-16-12-17(21(2)20-16)18(22)19-15-10-9-13-7-4-5-8-14(13)11-15/h4-5,7-12H,3,6H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4077 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.7461	SlogP: 4.13727	Reactive groups: 0

Topological Properties
Globularity: 0.0221284	Sterimol/B1: 2.68624	Sterimol/B2: 2.77678	Sterimol/B3: 3.24908
Sterimol/B4: 7.11692	Sterimol/L: 18.4543

Surface and Volume Properties
Accessible surface: 576.494	Positive charged surface: 374.811	Negative charged surface: 190.318	Volume: 296.75
Hydrophobic surface: 503.174	Hydrophilic surface: 73.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.