MMsINC Database Search


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MMsINC code: MMs01253420

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O=C1N(CC(=O)Nc2cc(ccc2)C)C(=O)NC1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H21N3O3/c1-17-9-8-14-20(15-17)25-21(28)16-27-22(29)24(26-23(27)30,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15H,16H2,1H3,(H,25,28)(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8571 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -6.04064	SlogP: 3.74062	Reactive groups: 0

Topological Properties
Globularity: 0.102358	Sterimol/B1: 2.96545	Sterimol/B2: 3.88166	Sterimol/B3: 5.95263
Sterimol/B4: 6.95917	Sterimol/L: 18.4024

Surface and Volume Properties
Accessible surface: 667.506	Positive charged surface: 374.327	Negative charged surface: 293.179	Volume: 379.625
Hydrophobic surface: 558.413	Hydrophilic surface: 109.093

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.