MMsINC Database Search


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MMsINC code: MMs03387882

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(C)c1cc(ccc1)\C=C/C12NC(=O)CN1c1c(cccc1)C2(C)C

InChI:

InChI=1/C21H22N2O2/c1-20(2)17-9-4-5-10-18(17)23-14-19(24)22-21(20,23)12-11-15-7-6-8-16(13-15)25-3/h4-13H,14H2,1-3H3,(H,22,24)/b12-11-/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.714 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.60117	SlogP: 3.3323	Reactive groups: 0

Topological Properties
Globularity: 0.220722	Sterimol/B1: 2.94376	Sterimol/B2: 4.0959	Sterimol/B3: 6.06726
Sterimol/B4: 6.72519	Sterimol/L: 13.5167

Surface and Volume Properties
Accessible surface: 526.36	Positive charged surface: 339.236	Negative charged surface: 187.124	Volume: 327.25
Hydrophobic surface: 421.747	Hydrophilic surface: 104.613

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.