MMsINC Database Search


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MMsINC code: MMs01556291

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)C(C(=O)NCc1ccccc1)C

InChI:

InChI=1/C21H19NO3/c1-15(20(23)22-14-16-8-3-2-4-9-16)25-21(24)19-13-7-11-17-10-5-6-12-18(17)19/h2-13,15H,14H2,1H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8577 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.91217	SlogP: 3.9679	Reactive groups: 0

Topological Properties
Globularity: 0.0457775	Sterimol/B1: 2.03508	Sterimol/B2: 4.71896	Sterimol/B3: 5.27719
Sterimol/B4: 5.85068	Sterimol/L: 19.2525

Surface and Volume Properties
Accessible surface: 626.901	Positive charged surface: 348.52	Negative charged surface: 266.208	Volume: 330.375
Hydrophobic surface: 537.145	Hydrophilic surface: 89.756

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.