MMsINC Database Search


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MMsINC code: MMs00892412

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1ccc(-n2c3c(nc2)cc(cc3)C(=O)NCCC)cc1

InChI:

InChI=1/C18H19N3O2/c1-3-10-19-18(22)13-4-9-17-16(11-13)20-12-21(17)14-5-7-15(23-2)8-6-14/h4-9,11-12H,3,10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3551 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.24794	SlogP: 3.1739	Reactive groups: 0

Topological Properties
Globularity: 0.0213946	Sterimol/B1: 3.08637	Sterimol/B2: 3.08729	Sterimol/B3: 3.2078
Sterimol/B4: 6.99999	Sterimol/L: 18.3948

Surface and Volume Properties
Accessible surface: 584.217	Positive charged surface: 393.955	Negative charged surface: 190.263	Volume: 303.875
Hydrophobic surface: 478.446	Hydrophilic surface: 105.771

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.