MMsINC Database Search


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MMsINC code: MMs00765936

Type: Tautomer
Formula: C₂₃H₂₁N₅

SMILES:

n1ccccc1N1CCN(CC1)c1nnc(c2c1cccc2)-c1ccccc1

InChI:

InChI=1/C23H21N5/c1-2-8-18(9-3-1)22-19-10-4-5-11-20(19)23(26-25-22)28-16-14-27(15-17-28)21-12-6-7-13-24-21/h1-13H,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=217.856 kcal/mol

Physical Properties
Molecular Weight: 367.456 g/mol	logS: -5.555	SlogP: 4.0184	Reactive groups: 0

Topological Properties
Globularity: 0.0466002	Sterimol/B1: 3.27916	Sterimol/B2: 3.40191	Sterimol/B3: 3.79549
Sterimol/B4: 7.22245	Sterimol/L: 20.0821

Surface and Volume Properties
Accessible surface: 639.313	Positive charged surface: 406.352	Negative charged surface: 221.7	Volume: 365.5
Hydrophobic surface: 575.391	Hydrophilic surface: 63.922

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00765935
CHEMBRIDGE-ZINC04196765