MMsINC Database Search


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MMsINC code: MMs02395755

Type: Neutral
Formula: C₁₆H₁₈N₃+

SMILES:

[n+]1(c2cc(N)c(cc2cc2cc(C)c(N)cc12)C)C

InChI:

InChI=1/C16H17N3/c1-9-4-11-6-12-5-10(2)14(18)8-16(12)19(3)15(11)7-13(9)17/h4-8H,1-3H3,(H3,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.823 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -3.45242	SlogP: 2.95794	Reactive groups: 0

Topological Properties
Globularity: 0.010054	Sterimol/B1: 2.51199	Sterimol/B2: 2.51765	Sterimol/B3: 2.64066
Sterimol/B4: 6.1959	Sterimol/L: 14.286

Surface and Volume Properties
Accessible surface: 476.856	Positive charged surface: 322.313	Negative charged surface: 143.641	Volume: 257
Hydrophobic surface: 343.157	Hydrophilic surface: 133.699

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