MMsINC Database Search


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MMsINC code: MMs00115953

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O=C1N(CCO)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C

InChI:

InChI=1/C21H19NO3/c1-21-14-8-4-2-6-12(14)16(13-7-3-5-9-15(13)21)17-18(21)20(25)22(10-11-23)19(17)24/h2-9,16-18,23H,10-11H2,1H3/t16-,17-,18-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.174 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -3.67157	SlogP: 2.045	Reactive groups: 0

Topological Properties
Globularity: 0.329391	Sterimol/B1: 1.969	Sterimol/B2: 4.03149	Sterimol/B3: 6.22009
Sterimol/B4: 6.97966	Sterimol/L: 13.7045

Surface and Volume Properties
Accessible surface: 541.56	Positive charged surface: 337.169	Negative charged surface: 204.391	Volume: 313
Hydrophobic surface: 423.92	Hydrophilic surface: 117.64

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.