MMsINC Database Search


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MMsINC code: MMs00835251

Type: Ionized
Formula: C₁₈H₂₅N₃O+2

SMILES:

O(C)c1cc(ccc1)C[NH+]1CC[NH+](CC1)Cc1cccnc1

InChI:

InChI=1/C18H23N3O/c1-22-18-6-2-4-16(12-18)14-20-8-10-21(11-9-20)15-17-5-3-7-19-13-17/h2-7,12-13H,8-11,14-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.868 kcal/mol

Physical Properties
Molecular Weight: 299.418 g/mol	logS: -1.81442	SlogP: 0.1066	Reactive groups: 0

Topological Properties
Globularity: 0.0760035	Sterimol/B1: 2.42353	Sterimol/B2: 3.22318	Sterimol/B3: 4.11598
Sterimol/B4: 8.01747	Sterimol/L: 16.047

Surface and Volume Properties
Accessible surface: 580.281	Positive charged surface: 463.618	Negative charged surface: 116.663	Volume: 319.5
Hydrophobic surface: 511.514	Hydrophilic surface: 68.767

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:

MMs00835250
CHEMDIV-ZINC00169349