MMsINC Database Search


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MMsINC code: MMs01804815

Type: Neutral
Formula: C₂₆H₂₁N₃O₂

SMILES:

O=C1C2=C(N=C(N(C(C)c3ccccc3)C2=O)c2ccccc2)N(c2c1cccc2)C

InChI:

InChI=1/C26H21N3O2/c1-17(18-11-5-3-6-12-18)29-24(19-13-7-4-8-14-19)27-25-22(26(29)31)23(30)20-15-9-10-16-21(20)28(25)2/h3-17H,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.429 kcal/mol

Physical Properties
Molecular Weight: 407.473 g/mol	logS: -6.96347	SlogP: 4.6764	Reactive groups: 1

Topological Properties
Globularity: 0.121656	Sterimol/B1: 1.99429	Sterimol/B2: 3.10097	Sterimol/B3: 6.33386
Sterimol/B4: 8.162	Sterimol/L: 16.6102

Surface and Volume Properties
Accessible surface: 628.757	Positive charged surface: 393.778	Negative charged surface: 234.979	Volume: 391
Hydrophobic surface: 548.408	Hydrophilic surface: 80.349

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: 0

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Ions/Tautomers related molecules: no related molecules available.