MMsINC Database Search


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MMsINC code: MMs00096735

Type: Ionized
Formula: C₁₉H₂₇N₃O+2

SMILES:

O(CC)c1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1ccncc1

InChI:

InChI=1/C19H25N3O/c1-2-23-19-5-3-17(4-6-19)15-21-11-13-22(14-12-21)16-18-7-9-20-10-8-18/h3-10H,2,11-16H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.989 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -2.14163	SlogP: 0.4967	Reactive groups: 0

Topological Properties
Globularity: 0.0630021	Sterimol/B1: 3.0624	Sterimol/B2: 3.73823	Sterimol/B3: 4.23422
Sterimol/B4: 6.98703	Sterimol/L: 18.205

Surface and Volume Properties
Accessible surface: 617.723	Positive charged surface: 490.378	Negative charged surface: 127.345	Volume: 338
Hydrophobic surface: 531.961	Hydrophilic surface: 85.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00096734
ASINEX-ZINC00239309