MMsINC Database Search


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MMsINC code: MMs00085613

Type: Ionized
Formula: C₁₉H₂₇N₃O+2

SMILES:

O(CC)c1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.439 kcal/mol

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

Topological Properties
Globularity: 0.0593497	Sterimol/B1: 3.12151	Sterimol/B2: 3.60943	Sterimol/B3: 4.28318
Sterimol/B4: 6.9917	Sterimol/L: 18.3917

Surface and Volume Properties
Accessible surface: 616.898	Positive charged surface: 480.822	Negative charged surface: 136.076	Volume: 339
Hydrophobic surface: 529.5	Hydrophilic surface: 87.398

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:

MMs00085612
ASINEX-ZINC00178601