MMsINC Database Search


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MMsINC code: MMs01365187

Type: Ionized
Formula: C₁₄H₁₈N₃O+

SMILES:

O=C(N1CC[NH+](CC1)CC)c1ccc(cc1)C#N

InChI:

InChI=1/C14H17N3O/c1-2-16-7-9-17(10-8-16)14(18)13-5-3-12(11-15)4-6-13/h3-6H,2,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.003 kcal/mol

Physical Properties
Molecular Weight: 244.318 g/mol	logS: -2.1255	SlogP: -0.081116	Reactive groups: 0

Topological Properties
Globularity: 0.0930563	Sterimol/B1: 3.21849	Sterimol/B2: 3.59143	Sterimol/B3: 3.67957
Sterimol/B4: 4.98617	Sterimol/L: 16.4488

Surface and Volume Properties
Accessible surface: 491.124	Positive charged surface: 339.179	Negative charged surface: 151.946	Volume: 253.75
Hydrophobic surface: 332.43	Hydrophilic surface: 158.694

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

MMs01365186
ENAMINE-ZINC03313106