MMsINC Database Search


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MMsINC code: MMs02840666

Type: Neutral
Formula: C₂₇H₃₂NO+

SMILES:

O(CC[N+](Cc1ccccc1)(CC)CC)c1ccc(cc1)\C=C\c1ccccc1

InChI:

InChI=1/C27H32NO/c1-3-28(4-2,23-26-13-9-6-10-14-26)21-22-29-27-19-17-25(18-20-27)16-15-24-11-7-5-8-12-24/h5-20H,3-4,21-23H2,1-2H3/q+1/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.135 kcal/mol

Physical Properties
Molecular Weight: 386.559 g/mol	logS: -6.49927	SlogP: 6.559	Reactive groups: 0

Topological Properties
Globularity: 0.0604151	Sterimol/B1: 2.50617	Sterimol/B2: 2.57972	Sterimol/B3: 6.44704
Sterimol/B4: 6.71583	Sterimol/L: 21.2868

Surface and Volume Properties
Accessible surface: 688.551	Positive charged surface: 414.482	Negative charged surface: 274.069	Volume: 419.125
Hydrophobic surface: 635.399	Hydrophilic surface: 53.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.