MMsINC Database Search


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MMsINC code: MMs02852016

Type: Ionized
Formula: C₁₈H₂₄N+

SMILES:

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

InChI:

InChI=1/C18H23N/c1-15(19(2)3)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4164 kcal/mol

Physical Properties
Molecular Weight: 254.397 g/mol	logS: -3.46485	SlogP: 2.7416	Reactive groups: 0

Topological Properties
Globularity: 0.197506	Sterimol/B1: 3.25005	Sterimol/B2: 4.61507	Sterimol/B3: 4.81394
Sterimol/B4: 6.81731	Sterimol/L: 12.8491

Surface and Volume Properties
Accessible surface: 522.938	Positive charged surface: 370.458	Negative charged surface: 152.48	Volume: 296.5
Hydrophobic surface: 459.738	Hydrophilic surface: 63.2

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

search links for this molecule:

Parent related molecule:

MMs02852015
PUBCHEM-ZINC02015731