MMsINC Database Search


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MMsINC code: MMs02645690

Type: Ionized
Formula: C₁₅H₂₅N₃O+2

SMILES:

O=C(NC1CC[NH+](CC1)Cc1ccccc1)C([NH3+])C

InChI:

InChI=1/C15H23N3O/c1-12(16)15(19)17-14-7-9-18(10-8-14)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11,16H2,1H3,(H,17,19)/p+2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2347 kcal/mol

Physical Properties
Molecular Weight: 263.385 g/mol	logS: -1.95107	SlogP: -0.7531	Reactive groups: 0

Topological Properties
Globularity: 0.072865	Sterimol/B1: 3.50363	Sterimol/B2: 3.79553	Sterimol/B3: 4.12922
Sterimol/B4: 4.61107	Sterimol/L: 16.1863

Surface and Volume Properties
Accessible surface: 545.31	Positive charged surface: 411.472	Negative charged surface: 133.837	Volume: 283.875
Hydrophobic surface: 404.47	Hydrophilic surface: 140.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs02645689
PUBCHEM-ZINC00252321