MMsINC Database Search


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MMsINC code: MMs01012000

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

O=C1C(\C(=N\CCc2cc(ccc2)C)\C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H23NO2/c1-14(2)17-7-9-18(10-8-17)19-20(22(25)21(19)24)23-12-11-16-6-4-5-15(3)13-16/h4-10,13-14,19H,11-12H2,1-3H3/b23-20-/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.449 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -6.33978	SlogP: 4.03749	Reactive groups: 0

Topological Properties
Globularity: 0.0775479	Sterimol/B1: 2.69496	Sterimol/B2: 4.35775	Sterimol/B3: 5.3351
Sterimol/B4: 6.58418	Sterimol/L: 18.3493

Surface and Volume Properties
Accessible surface: 639.594	Positive charged surface: 358.407	Negative charged surface: 265.369	Volume: 345.875
Hydrophobic surface: 498.892	Hydrophilic surface: 140.702

Pharmacophoric Properties
Hydrogen bond donors: 0	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.