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MMsINC code: MMs01298134

Type: Tautomer
Formula: C₁₆H₂₃N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)CC)Cc1c2ncccc2ccc1

InChI:

InChI=1/C16H21N3/c1-2-18-9-11-19(12-10-18)13-15-6-3-5-14-7-4-8-17-16(14)15/h3-8H,2,9-13H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.29 kcal/mol

Physical Properties
Molecular Weight: 257.381 g/mol	logS: -2.17003	SlogP: -0.1955	Reactive groups: 0

Topological Properties
Globularity: 0.105554	Sterimol/B1: 2.6374	Sterimol/B2: 3.33202	Sterimol/B3: 4.32019
Sterimol/B4: 6.29075	Sterimol/L: 14.2916

Surface and Volume Properties
Accessible surface: 511.24	Positive charged surface: 398.111	Negative charged surface: 109.046	Volume: 280.125
Hydrophobic surface: 437.667	Hydrophilic surface: 73.573

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs01298133
ENAMINE-ZINC03182485