MMsINC Database Search


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MMsINC code: MMs00530403

Type: Neutral
Formula: C₁₆H₂₅N₂+

SMILES:

[NH2+](CCc1c2c([nH]c1C)cccc2)CC(C)(C)C

InChI:

InChI=1/C16H24N2/c1-12-13(9-10-17-11-16(2,3)4)14-7-5-6-8-15(14)18-12/h5-8,17-18H,9-11H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6785 kcal/mol

Physical Properties
Molecular Weight: 245.39 g/mol	logS: -2.69827	SlogP: 2.62829	Reactive groups: 0

Topological Properties
Globularity: 0.0610679	Sterimol/B1: 2.13884	Sterimol/B2: 3.15954	Sterimol/B3: 3.61601
Sterimol/B4: 8.38885	Sterimol/L: 15.3934

Surface and Volume Properties
Accessible surface: 533.407	Positive charged surface: 370.693	Negative charged surface: 158.004	Volume: 280.625
Hydrophobic surface: 440.248	Hydrophilic surface: 93.159

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

MMs00530404
CHEMBLOCK-ZINC02192715