MMsINC Database Search


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MMsINC code: MMs00110935

Type: Ionized
Formula: C₂₀H₂₈N₂O+2

SMILES:

O(CC)c1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C20H26N2O/c1-2-23-20-10-8-19(9-11-20)17-22-14-12-21(13-15-22)16-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.437 kcal/mol

Physical Properties
Molecular Weight: 312.457 g/mol	logS: -3.39977	SlogP: 1.1017	Reactive groups: 0

Topological Properties
Globularity: 0.0607192	Sterimol/B1: 3.11807	Sterimol/B2: 3.34139	Sterimol/B3: 4.24886
Sterimol/B4: 7.20672	Sterimol/L: 18.3588

Surface and Volume Properties
Accessible surface: 631.097	Positive charged surface: 466.961	Negative charged surface: 164.137	Volume: 346.5
Hydrophobic surface: 558.689	Hydrophilic surface: 72.408

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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Parent related molecule:

MMs00110934
ASINEX-ZINC00291924