MMsINC Database Search


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MMsINC code: MMs02626087

Type: Neutral
Formula: C₁₅H₂₁N₄+

SMILES:

[n+]1(C)c(nc(N(CC)c2ccccc2)cc1NC)C

InChI:

InChI=1/C15H20N4/c1-5-19(13-9-7-6-8-10-13)15-11-14(16-3)18(4)12(2)17-15/h6-11H,5H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9569 kcal/mol

Physical Properties
Molecular Weight: 257.361 g/mol	logS: -2.64711	SlogP: 2.77342	Reactive groups: 0

Topological Properties
Globularity: 0.0978211	Sterimol/B1: 2.56261	Sterimol/B2: 2.76466	Sterimol/B3: 4.51809
Sterimol/B4: 8.31591	Sterimol/L: 13.4168

Surface and Volume Properties
Accessible surface: 511.055	Positive charged surface: 389.058	Negative charged surface: 121.998	Volume: 276.375
Hydrophobic surface: 427.258	Hydrophilic surface: 83.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.