MMsINC Database Search


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MMsINC code: MMs00052079

Type: Tautomer
Formula: C₁₀H₁₈N₂+2

SMILES:

[NH+](CC([NH3+])c1ccccc1)(C)C

InChI:

InChI=1/C10H16N2/c1-12(2)8-10(11)9-6-4-3-5-7-9/h3-7,10H,8,11H2,1-2H3/p+2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1104 kcal/mol

Physical Properties
Molecular Weight: 166.268 g/mol	logS: -0.89891	SlogP: -0.7904	Reactive groups: 0

Topological Properties
Globularity: 0.160827	Sterimol/B1: 2.46731	Sterimol/B2: 2.92377	Sterimol/B3: 4.35994
Sterimol/B4: 5.02825	Sterimol/L: 12.5017

Surface and Volume Properties
Accessible surface: 405.835	Positive charged surface: 322.02	Negative charged surface: 83.8152	Volume: 195.5
Hydrophobic surface: 296.41	Hydrophilic surface: 109.425

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs00052078
APOLLO-ZINC02386714