MMsINC Database Search


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MMsINC code: MMs02826762

Type: Ionized
Formula: C₁₅H₂₁N₂O+

SMILES:

O(C)c1cc2c([nH]cc2CC2[NH2+]CCCC2)cc1

InChI:

InChI=1/C15H20N2O/c1-18-13-5-6-15-14(9-13)11(10-17-15)8-12-4-2-3-7-16-12/h5-6,9-10,12,16-17H,2-4,7-8H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0836 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -2.25689	SlogP: 1.83487	Reactive groups: 0

Topological Properties
Globularity: 0.106223	Sterimol/B1: 2.4916	Sterimol/B2: 3.09174	Sterimol/B3: 4.06724
Sterimol/B4: 7.54842	Sterimol/L: 13.8113

Surface and Volume Properties
Accessible surface: 493.363	Positive charged surface: 388.138	Negative charged surface: 102.356	Volume: 259.75
Hydrophobic surface: 418.786	Hydrophilic surface: 74.577

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

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:

MMs02826761
PUBCHEM-ZINC01852929