MMsINC Database Search


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MMsINC code: MMs02782268

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O=C1N(CC(O)Cn2c3c(cccc3)c(C)c2C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H20N2O3/c1-13-14(2)22(19-10-6-5-7-16(13)19)11-15(24)12-23-20(25)17-8-3-4-9-18(17)21(23)26/h3-10,15,24H,11-12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9887 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.1843	SlogP: 3.18164	Reactive groups: 0

Topological Properties
Globularity: 0.0973593	Sterimol/B1: 2.39107	Sterimol/B2: 2.95078	Sterimol/B3: 5.36087
Sterimol/B4: 7.66787	Sterimol/L: 15.867

Surface and Volume Properties
Accessible surface: 598.351	Positive charged surface: 339.253	Negative charged surface: 253.293	Volume: 337.375
Hydrophobic surface: 503.575	Hydrophilic surface: 94.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.