MMsINC Database Search


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MMsINC code: MMs01939125

Type: Neutral
Formula: C₂₂H₂₁N₅

SMILES:

n12ncc(c1N=C(C)C(CC=C)=C2NCc1cccnc1)-c1ccccc1

InChI:

InChI=1/C22H21N5/c1-3-8-19-16(2)26-22-20(18-10-5-4-6-11-18)15-25-27(22)21(19)24-14-17-9-7-12-23-13-17/h3-7,9-13,15,24H,1,8,14H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.59 kcal/mol

Physical Properties
Molecular Weight: 355.445 g/mol	logS: -4.98308	SlogP: 4.852	Reactive groups: 0

Topological Properties
Globularity: 0.0708781	Sterimol/B1: 3.07181	Sterimol/B2: 3.14194	Sterimol/B3: 4.14455
Sterimol/B4: 8.39465	Sterimol/L: 18.3011

Surface and Volume Properties
Accessible surface: 645.682	Positive charged surface: 427.315	Negative charged surface: 218.367	Volume: 360.25
Hydrophobic surface: 566.425	Hydrophilic surface: 79.257

Pharmacophoric Properties
Hydrogen bond donors: 1	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.