MMsINC Database Search


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MMsINC code: MMs02263120

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

OC(=O)c1c2c(cccc2C(=O)N(CCN(C)C)C)ccc1

InChI:

InChI=1/C17H20N2O3/c1-18(2)10-11-19(3)16(20)13-8-4-6-12-7-5-9-14(15(12)13)17(21)22/h4-9H,10-11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.52 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.17019	SlogP: 2.1716	Reactive groups: 0

Topological Properties
Globularity: 0.0787878	Sterimol/B1: 2.87869	Sterimol/B2: 4.27352	Sterimol/B3: 4.77881
Sterimol/B4: 5.78746	Sterimol/L: 15.2094

Surface and Volume Properties
Accessible surface: 523.57	Positive charged surface: 374.445	Negative charged surface: 140.626	Volume: 292
Hydrophobic surface: 444.99	Hydrophilic surface: 78.58

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.