MMsINC Database Search


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MMsINC code: MMs01260943

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(c1cc(NC(=O)C2=NN(CCC)C(=O)c3c2cccc3)ccc1)c1ccccc1

InChI:

InChI=1/C24H21N3O3/c1-2-15-27-24(29)21-14-7-6-13-20(21)22(26-27)23(28)25-17-9-8-12-19(16-17)30-18-10-4-3-5-11-18/h3-14,16H,2,15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.658 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -6.39358	SlogP: 4.6875	Reactive groups: 0

Topological Properties
Globularity: 0.0307198	Sterimol/B1: 2.02733	Sterimol/B2: 3.53992	Sterimol/B3: 3.79303
Sterimol/B4: 11.0747	Sterimol/L: 19.3127

Surface and Volume Properties
Accessible surface: 691.635	Positive charged surface: 416.116	Negative charged surface: 275.52	Volume: 383.125
Hydrophobic surface: 595.31	Hydrophilic surface: 96.325

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.