MMsINC Database Search


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MMsINC code: MMs01269889

Type: Ionized
Formula: C₂₃H₃₅N₂O+

SMILES:

O=C(N1CCc2c(C1)cccc2)C[NH+](C1CCCCC1)C1CCCCC1

InChI:

InChI=1/C23H34N2O/c26-23(24-16-15-19-9-7-8-10-20(19)17-24)18-25(21-11-3-1-4-12-21)22-13-5-2-6-14-22/h7-10,21-22H,1-6,11-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9458 kcal/mol

Physical Properties
Molecular Weight: 355.546 g/mol	logS: -4.42467	SlogP: 3.38797	Reactive groups: 0

Topological Properties
Globularity: 0.133247	Sterimol/B1: 3.73126	Sterimol/B2: 4.50684	Sterimol/B3: 6.15547
Sterimol/B4: 6.63697	Sterimol/L: 16.7275

Surface and Volume Properties
Accessible surface: 654.671	Positive charged surface: 499.492	Negative charged surface: 155.179	Volume: 384.375
Hydrophobic surface: 637.277	Hydrophilic surface: 17.394

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01269888
ENAMINE-ZINC02642719