MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02122821

Type: Neutral
Formula: C₂₃H₃₂N+

SMILES:

[NH+]1(CC(CCC1)Cc1ccc(cc1)C(C)(C)C)Cc1ccccc1

InChI:

InChI=1/C23H31N/c1-23(2,3)22-13-11-19(12-14-22)16-21-10-7-15-24(18-21)17-20-8-5-4-6-9-20/h4-6,8-9,11-14,21H,7,10,15-18H2,1-3H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9737 kcal/mol

Physical Properties
Molecular Weight: 322.516 g/mol	logS: -5.7096	SlogP: 4.28807	Reactive groups: 0

Topological Properties
Globularity: 0.0644518	Sterimol/B1: 3.56504	Sterimol/B2: 3.78023	Sterimol/B3: 4.58041
Sterimol/B4: 5.22188	Sterimol/L: 19.3605

Surface and Volume Properties
Accessible surface: 646.643	Positive charged surface: 461.945	Negative charged surface: 184.698	Volume: 370.5
Hydrophobic surface: 584.956	Hydrophilic surface: 61.687

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:

Ions/Tautomers related molecules

MMs02122822
KEYORGANICS-ZINC04105065