MMsINC Database Search


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MMsINC code: MMs01256693

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(CC(=O)c2cc(C)c(cc2C)C)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C21H22N2O3/c1-13-10-15(3)17(11-14(13)2)18(24)12-23-19(25)21(4,22-20(23)26)16-8-6-5-7-9-16/h5-11H,12H2,1-4H3,(H,22,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3434 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.65061	SlogP: 3.57326	Reactive groups: 0

Topological Properties
Globularity: 0.0514853	Sterimol/B1: 3.21764	Sterimol/B2: 4.28967	Sterimol/B3: 4.65673
Sterimol/B4: 5.50988	Sterimol/L: 17.6368

Surface and Volume Properties
Accessible surface: 607.642	Positive charged surface: 352.704	Negative charged surface: 254.938	Volume: 342.625
Hydrophobic surface: 492.881	Hydrophilic surface: 114.761

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.