MMsINC Database Search


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MMsINC code: MMs02273924

Type: Neutral
Formula: C₂₀H₂₆N+

SMILES:

[NH+]1(CC(CC1)CC(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C20H25N/c1-2-21-14-13-17(16-21)15-20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20H,2,13-16H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0803 kcal/mol

Physical Properties
Molecular Weight: 280.435 g/mol	logS: -4.20524	SlogP: 3.1333	Reactive groups: 0

Topological Properties
Globularity: 0.118272	Sterimol/B1: 3.6382	Sterimol/B2: 4.02917	Sterimol/B3: 4.11553
Sterimol/B4: 6.96308	Sterimol/L: 15.8785

Surface and Volume Properties
Accessible surface: 563.839	Positive charged surface: 399.797	Negative charged surface: 164.042	Volume: 320.875
Hydrophobic surface: 514.406	Hydrophilic surface: 49.433

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

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Ions/Tautomers related molecules

MMs02273925
NCID-ZINC01628096