MMsINC Database Search


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MMsINC code: MMs02470104

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1CC(N(C)C(C1NC(=O)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H22N2O2/c1-14(23)21-19-18(24)13-17(15-9-5-3-6-10-15)22(2)20(19)16-11-7-4-8-12-16/h3-12,17,19-20H,13H2,1-2H3,(H,21,23)/t17-,19+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.078 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.56627	SlogP: 3.0693	Reactive groups: 0

Topological Properties
Globularity: 0.173342	Sterimol/B1: 3.17239	Sterimol/B2: 3.74758	Sterimol/B3: 4.69666
Sterimol/B4: 7.80266	Sterimol/L: 15.335

Surface and Volume Properties
Accessible surface: 561.274	Positive charged surface: 349.165	Negative charged surface: 212.109	Volume: 321
Hydrophobic surface: 493.923	Hydrophilic surface: 67.351

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

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.