MMsINC Database Search


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MMsINC code: MMs03524731

Type: Ionized
Formula: C₁₇H₂₄NO₂+

SMILES:

O(C(=O)Cc1ccccc1C)C1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C17H23NO2/c1-12-5-3-4-6-13(12)9-17(19)20-16-10-14-7-8-15(11-16)18(14)2/h3-6,14-16H,7-11H2,1-2H3/p+1/t14-,15+,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.508 kcal/mol

Physical Properties
Molecular Weight: 274.384 g/mol	logS: -3.28026	SlogP: 1.28879	Reactive groups: 1

Topological Properties
Globularity: 0.0755497	Sterimol/B1: 2.21445	Sterimol/B2: 3.38089	Sterimol/B3: 4.06737
Sterimol/B4: 6.43445	Sterimol/L: 16.022

Surface and Volume Properties
Accessible surface: 538.634	Positive charged surface: 392.732	Negative charged surface: 145.902	Volume: 288.875
Hydrophobic surface: 483.449	Hydrophilic surface: 55.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03524730
PUBCHEM-ZINC06071870