MMsINC Database Search


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MMsINC code: MMs02846653

Type: Ionized
Formula: C₁₇H₂₁N₂O+

SMILES:

O(C)c1cc2c3c(n(c2cc1)CC[NH+](C)C)cccc3

InChI:

InChI=1/C17H20N2O/c1-18(2)10-11-19-16-7-5-4-6-14(16)15-12-13(20-3)8-9-17(15)19/h4-9,12H,10-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0084 kcal/mol

Physical Properties
Molecular Weight: 269.368 g/mol	logS: -3.33935	SlogP: 2.214	Reactive groups: 0

Topological Properties
Globularity: 0.0583617	Sterimol/B1: 2.44703	Sterimol/B2: 3.72763	Sterimol/B3: 4.07612
Sterimol/B4: 7.78915	Sterimol/L: 14.8064

Surface and Volume Properties
Accessible surface: 527.03	Positive charged surface: 386.965	Negative charged surface: 129.21	Volume: 287
Hydrophobic surface: 464.198	Hydrophilic surface: 62.832

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02846652
PUBCHEM-ZINC02006658