MMsINC Database Search


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MMsINC code: MMs01238426

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(CCC(=O)Nc2ccc(cc2)C(CC)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22N2O3/c1-3-14(2)15-8-10-16(11-9-15)22-19(24)12-13-23-20(25)17-6-4-5-7-18(17)21(23)26/h4-11,14H,3,12-13H2,1-2H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1757 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.83266	SlogP: 3.8249	Reactive groups: 0

Topological Properties
Globularity: 0.0309783	Sterimol/B1: 2.32332	Sterimol/B2: 3.2989	Sterimol/B3: 4.70389
Sterimol/B4: 4.7096	Sterimol/L: 21.1198

Surface and Volume Properties
Accessible surface: 639.122	Positive charged surface: 390.436	Negative charged surface: 248.685	Volume: 345.375
Hydrophobic surface: 479.847	Hydrophilic surface: 159.275

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.