MMsINC Database Search


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MMsINC code: MMs02369535

Type: Neutral
Formula: C₁₈H₂₄N+

SMILES:

[NH2+](C(Cc1ccccc1)C)C(Cc1ccccc1)C

InChI:

InChI=1/C18H23N/c1-15(13-17-9-5-3-6-10-17)19-16(2)14-18-11-7-4-8-12-18/h3-12,15-16,19H,13-14H2,1-2H3/p+1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3727 kcal/mol

Physical Properties
Molecular Weight: 254.397 g/mol	logS: -3.64625	SlogP: 2.81214	Reactive groups: 0

Topological Properties
Globularity: 0.249228	Sterimol/B1: 2.24054	Sterimol/B2: 2.30671	Sterimol/B3: 6.33357
Sterimol/B4: 6.88355	Sterimol/L: 13.7598

Surface and Volume Properties
Accessible surface: 525.945	Positive charged surface: 337.256	Negative charged surface: 188.689	Volume: 294.875
Hydrophobic surface: 490.039	Hydrophilic surface: 35.906

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

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

MMs02369536
NCID-ZINC01765641