MMsINC Database Search


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MMsINC code: MMs02317758

Type: Neutral
Formula: C₁₉H₂₄N+

SMILES:

[NH2+]1CC(CC(C1)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C19H23N/c1-3-7-16(8-4-1)11-18-13-19(15-20-14-18)12-17-9-5-2-6-10-17/h1-10,18-20H,11-15H2/p+1/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8409 kcal/mol

Physical Properties
Molecular Weight: 266.408 g/mol	logS: -3.4951	SlogP: 2.67124	Reactive groups: 0

Topological Properties
Globularity: 0.0969878	Sterimol/B1: 3.31081	Sterimol/B2: 3.66536	Sterimol/B3: 3.86386
Sterimol/B4: 5.1501	Sterimol/L: 16.5798

Surface and Volume Properties
Accessible surface: 541.766	Positive charged surface: 366.991	Negative charged surface: 174.774	Volume: 301
Hydrophobic surface: 501.525	Hydrophilic surface: 40.241

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02317759
NCID-ZINC01684296