MMsINC Database Search


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MMsINC code: MMs03961303

Type: Neutral
Formula: C₂₄H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)C1N(N=C(C1)c1ccccc1)C(=O)Cc1ccccc1

InChI:

InChI=1/C24H22N2O2/c1-28-21-14-12-20(13-15-21)23-17-22(19-10-6-3-7-11-19)25-26(23)24(27)16-18-8-4-2-5-9-18/h2-15,23H,16-17H2,1H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.932 kcal/mol

Physical Properties
Molecular Weight: 370.452 g/mol	logS: -5.64147	SlogP: 4.71107	Reactive groups: 0

Topological Properties
Globularity: 0.150407	Sterimol/B1: 1.97722	Sterimol/B2: 2.44705	Sterimol/B3: 6.20863
Sterimol/B4: 11.1844	Sterimol/L: 16.8314

Surface and Volume Properties
Accessible surface: 668.13	Positive charged surface: 423.162	Negative charged surface: 244.968	Volume: 375.75
Hydrophobic surface: 629.881	Hydrophilic surface: 38.249

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.