MMsINC Database Search


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MMsINC code: MMs00648007

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C(=O)c1cnc2c(ccc3c2cccc3)c1Nc1ccc(NC(=O)C)cc1)CC

InChI:

InChI=1/C24H21N3O3/c1-3-30-24(29)21-14-25-22-19-7-5-4-6-16(19)8-13-20(22)23(21)27-18-11-9-17(10-12-18)26-15(2)28/h4-14H,3H2,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.462 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -6.39001	SlogP: 5.2667	Reactive groups: 0

Topological Properties
Globularity: 0.138582	Sterimol/B1: 2.11784	Sterimol/B2: 3.59841	Sterimol/B3: 5.43833
Sterimol/B4: 11.5828	Sterimol/L: 16.9943

Surface and Volume Properties
Accessible surface: 677.898	Positive charged surface: 429.863	Negative charged surface: 236.419	Volume: 382
Hydrophobic surface: 554.283	Hydrophilic surface: 123.615

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.