MMsINC Database Search


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MMsINC code: MMs01933309

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n12nc(CC)c(c1N=C(C=C2NCc1ncccc1)C)-c1ccccc1

InChI:

InChI=1/C21H21N5/c1-3-18-20(16-9-5-4-6-10-16)21-24-15(2)13-19(26(21)25-18)23-14-17-11-7-8-12-22-17/h4-13,23H,3,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.301 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -4.63652	SlogP: 4.46807	Reactive groups: 0

Topological Properties
Globularity: 0.059042	Sterimol/B1: 2.45481	Sterimol/B2: 2.77045	Sterimol/B3: 4.68071
Sterimol/B4: 9.8002	Sterimol/L: 18.2893

Surface and Volume Properties
Accessible surface: 638.837	Positive charged surface: 419.428	Negative charged surface: 219.409	Volume: 347.375
Hydrophobic surface: 562.971	Hydrophilic surface: 75.866

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.