MMsINC Database Search


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MMsINC code: MMs02826691

Type: Ionized
Formula: C₂₁H₂₅N₂O+

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2CC2CC[NH2+]CC2)cc1

InChI:

InChI=1/C21H24N2O/c1-2-4-17(5-3-1)15-24-19-6-7-21-20(13-19)18(14-23-21)12-16-8-10-22-11-9-16/h1-7,13-14,16,22-23H,8-12,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1278 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -3.89935	SlogP: 3.52917	Reactive groups: 0

Topological Properties
Globularity: 0.0665703	Sterimol/B1: 2.7307	Sterimol/B2: 3.57407	Sterimol/B3: 3.92547
Sterimol/B4: 8.52799	Sterimol/L: 16.5108

Surface and Volume Properties
Accessible surface: 626.073	Positive charged surface: 446.323	Negative charged surface: 175.176	Volume: 338.5
Hydrophobic surface: 521.562	Hydrophilic surface: 104.511

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02826690
PUBCHEM-ZINC01852831