MMsINC Database Search


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MMsINC code: MMs03499303

Type: Ionized
Formula: C₁₈H₂₈N₃O+

SMILES:

O(CCCC)CCC[NH2+]Cc1cn[nH]c1-c1ccc(cc1)C

InChI:

InChI=1/C18H27N3O/c1-3-4-11-22-12-5-10-19-13-17-14-20-21-18(17)16-8-6-15(2)7-9-16/h6-9,14,19H,3-5,10-13H2,1-2H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1924 kcal/mol

Physical Properties
Molecular Weight: 302.442 g/mol	logS: -3.79474	SlogP: 2.92172	Reactive groups: 0

Topological Properties
Globularity: 0.0599396	Sterimol/B1: 3.00739	Sterimol/B2: 4.62336	Sterimol/B3: 5.6031
Sterimol/B4: 6.73445	Sterimol/L: 18.0513

Surface and Volume Properties
Accessible surface: 644.596	Positive charged surface: 499.735	Negative charged surface: 144.861	Volume: 331.25
Hydrophobic surface: 535.833	Hydrophilic surface: 108.763

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03499302
PUBCHEM-ZINC06024382