MMsINC Database Search


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MMsINC code: MMs02846812

Type: Ionized
Formula: C₁₄H₂₁N₂O+

SMILES:

O(C)c1cc2c([nH]c(CC[NH+](C)C)c2C)cc1

InChI:

InChI=1/C14H20N2O/c1-10-12-9-11(17-4)5-6-14(12)15-13(10)7-8-16(2)3/h5-6,9,15H,7-8H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6593 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -1.94708	SlogP: 1.17189	Reactive groups: 0

Topological Properties
Globularity: 0.0514272	Sterimol/B1: 2.15508	Sterimol/B2: 2.91043	Sterimol/B3: 3.72911
Sterimol/B4: 6.62991	Sterimol/L: 16.195

Surface and Volume Properties
Accessible surface: 500.123	Positive charged surface: 401.622	Negative charged surface: 92.5676	Volume: 254
Hydrophobic surface: 409.828	Hydrophilic surface: 90.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02846811
PUBCHEM-ZINC02006819