MMsINC Database Search


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MMsINC code: MMs03035932

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

Oc1ccc(cc1)C(=O)N\N=C\c1c2c(n(Cc3ccccc3)c1C)cccc2

InChI:

InChI=1/C24H21N3O2/c1-17-22(15-25-26-24(29)19-11-13-20(28)14-12-19)21-9-5-6-10-23(21)27(17)16-18-7-3-2-4-8-18/h2-15,28H,16H2,1H3,(H,26,29)/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.175 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.4414	SlogP: 4.73392	Reactive groups: 0

Topological Properties
Globularity: 0.0506073	Sterimol/B1: 2.19024	Sterimol/B2: 2.91005	Sterimol/B3: 6.00995
Sterimol/B4: 8.28616	Sterimol/L: 19.3707

Surface and Volume Properties
Accessible surface: 668.298	Positive charged surface: 367.038	Negative charged surface: 295.445	Volume: 381.75
Hydrophobic surface: 535.664	Hydrophilic surface: 132.634

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.