MMsINC Database Search


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MMsINC code: MMs02358977

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)NCCN(C)c1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-19(13-7-3-2-4-8-13)12-11-18-16(20)14-9-5-6-10-15(14)17(21)22/h2-10H,11-12H2,1H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.317 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.22216	SlogP: 2.251	Reactive groups: 0

Topological Properties
Globularity: 0.0496884	Sterimol/B1: 2.40189	Sterimol/B2: 2.4809	Sterimol/B3: 4.4686
Sterimol/B4: 7.01875	Sterimol/L: 16.5073

Surface and Volume Properties
Accessible surface: 552.501	Positive charged surface: 351.253	Negative charged surface: 201.247	Volume: 290.25
Hydrophobic surface: 427.375	Hydrophilic surface: 125.126

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

MMs02358978
NCID-ZINC01739122