MMsINC Database Search


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MMsINC code: MMs02610779

Type: Neutral
Formula: C₁₈H₁₉N₅

SMILES:

n1c(cc(nc1-c1ccncc1)N(CC)CC)-c1ccncc1

InChI:

InChI=1/C18H19N5/c1-3-23(4-2)17-13-16(14-5-9-19-10-6-14)21-18(22-17)15-7-11-20-12-8-15/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8625 kcal/mol

Physical Properties
Molecular Weight: 305.385 g/mol	logS: -3.74539	SlogP: 3.4468	Reactive groups: 0

Topological Properties
Globularity: 0.0573624	Sterimol/B1: 2.1007	Sterimol/B2: 2.36416	Sterimol/B3: 4.47329
Sterimol/B4: 11.2786	Sterimol/L: 13.8177

Surface and Volume Properties
Accessible surface: 562.98	Positive charged surface: 405.505	Negative charged surface: 145.843	Volume: 311
Hydrophobic surface: 446.211	Hydrophilic surface: 116.769

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.