MMsINC Database Search


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MMsINC code: MMs01075366

Type: Ionized
Formula: C₁₅H₂₃N₂O+

SMILES:

O(C)c1cc2c([nH]cc2CC[NH+](CC)CC)cc1

InChI:

InChI=1/C15H22N2O/c1-4-17(5-2)9-8-12-11-16-15-7-6-13(18-3)10-14(12)15/h6-7,10-11,16H,4-5,8-9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7111 kcal/mol

Physical Properties
Molecular Weight: 247.362 g/mol	logS: -2.28811	SlogP: 1.64367	Reactive groups: 0

Topological Properties
Globularity: 0.0582336	Sterimol/B1: 2.31714	Sterimol/B2: 2.90378	Sterimol/B3: 4.13494
Sterimol/B4: 7.93999	Sterimol/L: 14.5673

Surface and Volume Properties
Accessible surface: 525.148	Positive charged surface: 390.614	Negative charged surface: 129.441	Volume: 274.75
Hydrophobic surface: 412.224	Hydrophilic surface: 112.924

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

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Parent related molecule:

MMs01075365
CHEMSTAR-ZINC00488389