MMsINC Database Search


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MMsINC code: MMs00668112

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1N(C(C(C)C)C(=O)NCc2ccc(cc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22N2O3/c1-13(2)18(19(24)22-12-15-10-8-14(3)9-11-15)23-20(25)16-6-4-5-7-17(16)21(23)26/h4-11,13,18H,12H2,1-3H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2563 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -5.07987	SlogP: 3.19842	Reactive groups: 0

Topological Properties
Globularity: 0.0736945	Sterimol/B1: 3.3642	Sterimol/B2: 3.37335	Sterimol/B3: 4.63164
Sterimol/B4: 6.11659	Sterimol/L: 18.6036

Surface and Volume Properties
Accessible surface: 616.961	Positive charged surface: 360.753	Negative charged surface: 256.208	Volume: 344.625
Hydrophobic surface: 493.832	Hydrophilic surface: 123.129

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.