MMsINC Database Search


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MMsINC code: MMs03375789

Type: Ionized
Formula: C₁₈H₂₈N+

SMILES:

[NH+](CC1C=CC(CC1Cc1ccccc1)(C)C)(C)C

InChI:

InChI=1/C18H27N/c1-18(2)11-10-16(14-19(3)4)17(13-18)12-15-8-6-5-7-9-15/h5-11,16-17H,12-14H2,1-4H3/p+1/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1301 kcal/mol

Physical Properties
Molecular Weight: 258.429 g/mol	logS: -3.83536	SlogP: 2.59207	Reactive groups: 0

Topological Properties
Globularity: 0.18119	Sterimol/B1: 2.10601	Sterimol/B2: 3.63211	Sterimol/B3: 5.20422
Sterimol/B4: 7.50262	Sterimol/L: 13.9092

Surface and Volume Properties
Accessible surface: 533.457	Positive charged surface: 405.791	Negative charged surface: 127.665	Volume: 306.625
Hydrophobic surface: 438.998	Hydrophilic surface: 94.459

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:

Parent related molecule:

MMs03375788
PUBCHEM-ZINC05762423