MMsINC Database Search


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MMsINC code: MMs00050317

Type: Neutral
Formula: C₂₉H₃₀N+

SMILES:

[n+]1(ccc(cc1)C(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)CC

InChI:

InChI=1/C29H30N/c1-2-30-20-18-28(19-21-30)29(22-25-12-6-3-7-13-25,23-26-14-8-4-9-15-26)24-27-16-10-5-11-17-27/h3-21H,2,22-24H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.371 kcal/mol

Physical Properties
Molecular Weight: 392.566 g/mol	logS: -6.84963	SlogP: 6.22621	Reactive groups: 0

Topological Properties
Globularity: 0.14108	Sterimol/B1: 3.13204	Sterimol/B2: 4.46133	Sterimol/B3: 5.98973
Sterimol/B4: 7.63064	Sterimol/L: 16.0497

Surface and Volume Properties
Accessible surface: 630.633	Positive charged surface: 396.185	Negative charged surface: 234.448	Volume: 420.5
Hydrophobic surface: 591.382	Hydrophilic surface: 39.251

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.