MMsINC Database Search


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MMsINC code: MMs03059065

Type: Ionized
Formula: C₂₃H₂₅N₂O+

SMILES:

O(c1cc(ccc1)C([NH+]1CCNCC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H24N2O/c1-3-8-19(9-4-1)23(25-16-14-24-15-17-25)20-10-7-13-22(18-20)26-21-11-5-2-6-12-21/h1-13,18,23-24H,14-17H2/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.545 kcal/mol

Physical Properties
Molecular Weight: 345.466 g/mol	logS: -4.69833	SlogP: 3.1519	Reactive groups: 0

Topological Properties
Globularity: 0.0999035	Sterimol/B1: 2.37137	Sterimol/B2: 3.69011	Sterimol/B3: 4.89595
Sterimol/B4: 9.68413	Sterimol/L: 15.9794

Surface and Volume Properties
Accessible surface: 634.459	Positive charged surface: 426.993	Negative charged surface: 207.466	Volume: 366.5
Hydrophobic surface: 593.419	Hydrophilic surface: 41.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03059064
PUBCHEM-ZINC03727166