MMsINC Database Search


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MMsINC code: MMs01805480

Type: Neutral
Formula: C₂₁H₂₃N₅

SMILES:

n12nc3nc(cc(c3c1N=C(C=C2Nc1ccc(cc1)C(C)C)C)C)C

InChI:

InChI=1/C21H23N5/c1-12(2)16-6-8-17(9-7-16)24-18-11-15(5)23-21-19-13(3)10-14(4)22-20(19)25-26(18)21/h6-12,24H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.424 kcal/mol

Physical Properties
Molecular Weight: 345.45 g/mol	logS: -6.97343	SlogP: 5.18804	Reactive groups: 0

Topological Properties
Globularity: 0.0727599	Sterimol/B1: 2.44071	Sterimol/B2: 4.83743	Sterimol/B3: 6.29822
Sterimol/B4: 6.94909	Sterimol/L: 15.7954

Surface and Volume Properties
Accessible surface: 641.076	Positive charged surface: 414.267	Negative charged surface: 221.553	Volume: 353.25
Hydrophobic surface: 533.752	Hydrophilic surface: 107.324

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.