MMsINC Database Search


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MMsINC code: MMs03807230

Type: Ionized
Formula: C₁₄H₁₈N₃O+

SMILES:

O=C(N1CCCC1C#N)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C14H17N3O/c15-10-12-7-4-8-17(12)14(18)13(16)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-9,16H2/p+1/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2991 kcal/mol

Physical Properties
Molecular Weight: 244.318 g/mol	logS: -2.08321	SlogP: 0.354154	Reactive groups: 0

Topological Properties
Globularity: 0.0765223	Sterimol/B1: 2.92041	Sterimol/B2: 3.32077	Sterimol/B3: 3.39641
Sterimol/B4: 5.23608	Sterimol/L: 14.1494

Surface and Volume Properties
Accessible surface: 482.214	Positive charged surface: 314.675	Negative charged surface: 167.539	Volume: 253.5
Hydrophobic surface: 337.524	Hydrophilic surface: 144.69

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03807229
PUBCHEM-ZINC06580705