MMsINC Database Search


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MMsINC code: MMs01941360

Type: Neutral
Formula: C₁₈H₂₃N₅

SMILES:

n12nc3nc(cc(c3c1N=C(C=C2N1CCCC1)CCC)C)C

InChI:

InChI=1/C18H23N5/c1-4-7-14-11-15(22-8-5-6-9-22)23-18(20-14)16-12(2)10-13(3)19-17(16)21-23/h10-11H,4-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.407 kcal/mol

Physical Properties
Molecular Weight: 309.417 g/mol	logS: -5.04553	SlogP: 3.82854	Reactive groups: 0

Topological Properties
Globularity: 0.0325275	Sterimol/B1: 1.969	Sterimol/B2: 2.68352	Sterimol/B3: 2.98754
Sterimol/B4: 12.0359	Sterimol/L: 14.2923

Surface and Volume Properties
Accessible surface: 576.898	Positive charged surface: 421.983	Negative charged surface: 149.003	Volume: 314.5
Hydrophobic surface: 500.236	Hydrophilic surface: 76.662

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

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Ions/Tautomers related molecules: no related molecules available.