MMsINC Database Search


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MMsINC code: MMs03868316

Type: Neutral
Formula: C₂₃H₂₇N₂O+

SMILES:

O(C)c1cc2NC(=[N+]3CCC(CC3)Cc3ccccc3)C=C(c2cc1)C

InChI:

InChI=1/C23H26N2O/c1-17-14-23(24-22-16-20(26-2)8-9-21(17)22)25-12-10-19(11-13-25)15-18-6-4-3-5-7-18/h3-9,14,16,19H,10-13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9663 kcal/mol

Physical Properties
Molecular Weight: 347.482 g/mol	logS: -5.33189	SlogP: 4.58767	Reactive groups: 0

Topological Properties
Globularity: 0.0326331	Sterimol/B1: 2.0966	Sterimol/B2: 3.22501	Sterimol/B3: 3.77943
Sterimol/B4: 7.91147	Sterimol/L: 19.6286

Surface and Volume Properties
Accessible surface: 638.334	Positive charged surface: 450.715	Negative charged surface: 187.619	Volume: 364.125
Hydrophobic surface: 587.193	Hydrophilic surface: 51.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.