MMsINC Database Search


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MMsINC code: MMs01791702

Type: Neutral
Formula: C₂₆H₂₁N₃O

SMILES:

O=C(NCc1ccccc1)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C

InChI:

InChI=1/C26H21N3O/c1-17-11-13-19(14-12-17)24-25-21(20-9-5-6-10-22(20)28-25)15-23(29-24)26(30)27-16-18-7-3-2-4-8-18/h2-15,28H,16H2,1H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6843 kcal/mol

Physical Properties
Molecular Weight: 391.474 g/mol	logS: -7.19937	SlogP: 5.88792	Reactive groups: 0

Topological Properties
Globularity: 0.0398381	Sterimol/B1: 1.969	Sterimol/B2: 3.52829	Sterimol/B3: 3.7291
Sterimol/B4: 11.7149	Sterimol/L: 18.4936

Surface and Volume Properties
Accessible surface: 703.591	Positive charged surface: 378.534	Negative charged surface: 308.089	Volume: 389.875
Hydrophobic surface: 629.681	Hydrophilic surface: 73.91

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.