MMsINC Database Search


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MMsINC code: MMs01390899

Type: Neutral
Formula: C₁₇H₂₃N₃+2

SMILES:

[n+]1(ccccc1N1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C17H22N3/c1-18-10-6-5-9-17(18)20-13-11-19(12-14-20)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.04 kcal/mol

Physical Properties
Molecular Weight: 269.392 g/mol	logS: -2.02527	SlogP: 1.0418	Reactive groups: 0

Topological Properties
Globularity: 0.0994068	Sterimol/B1: 2.02234	Sterimol/B2: 3.33714	Sterimol/B3: 4.46477
Sterimol/B4: 6.37016	Sterimol/L: 16.3355

Surface and Volume Properties
Accessible surface: 533.165	Positive charged surface: 401.544	Negative charged surface: 131.621	Volume: 296.625
Hydrophobic surface: 465.848	Hydrophilic surface: 67.317

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

MMs01390900
ENAMINE-ZINC03353163