MMsINC Database Search


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MMsINC code: MMs03216081

Type: Neutral
Formula: C₁₇H₂₀N₃+

SMILES:

[n+]1(c2cc(N)c(cc2cc2c1cc(N(C)C)cc2)C)C

InChI:

InChI=1/C17H19N3/c1-11-7-13-8-12-5-6-14(19(2)3)9-16(12)20(4)17(13)10-15(11)18/h5-10,18H,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.417 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -3.49848	SlogP: 3.13332	Reactive groups: 0

Topological Properties
Globularity: 0.0107966	Sterimol/B1: 2.51213	Sterimol/B2: 2.51756	Sterimol/B3: 3.75265
Sterimol/B4: 5.36762	Sterimol/L: 15.597

Surface and Volume Properties
Accessible surface: 505.874	Positive charged surface: 375.488	Negative charged surface: 119.484	Volume: 280
Hydrophobic surface: 422.773	Hydrophilic surface: 83.101

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.