MMsINC Database Search


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MMsINC code: MMs02004024

Type: Neutral
Formula: C₂₃H₂₉N₂O₂+

SMILES:

O(CC)c1ccc(cc1)C1(O)N2C(=[N+](C1)c1cc(ccc1C)C)CCCC2

InChI:

InChI=1/C23H29N2O2/c1-4-27-20-12-10-19(11-13-20)23(26)16-24(22-7-5-6-14-25(22)23)21-15-17(2)8-9-18(21)3/h8-13,15,26H,4-7,14,16H2,1-3H3/q+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.561 kcal/mol

Physical Properties
Molecular Weight: 365.497 g/mol	logS: -4.66181	SlogP: 4.40094	Reactive groups: 0

Topological Properties
Globularity: 0.173088	Sterimol/B1: 3.47268	Sterimol/B2: 3.47289	Sterimol/B3: 5.77617
Sterimol/B4: 7.69452	Sterimol/L: 17.4128

Surface and Volume Properties
Accessible surface: 640.45	Positive charged surface: 455.411	Negative charged surface: 185.039	Volume: 379.5
Hydrophobic surface: 564.957	Hydrophilic surface: 75.493

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

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Ions/Tautomers related molecules: no related molecules available.