MMsINC Database Search


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MMsINC code: MMs01737833

Type: Ionized
Formula: C₁₄H₁₉N₂O₂+

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1C[NH+](C)C)CC

InChI:

InChI=1/C14H18N2O2/c1-4-18-14(17)13-11(9-16(2)3)10-7-5-6-8-12(10)15-13/h5-8,15H,4,9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.46394 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -2.3837	SlogP: 1.2555	Reactive groups: 0

Topological Properties
Globularity: 0.0845445	Sterimol/B1: 3.24102	Sterimol/B2: 3.50114	Sterimol/B3: 3.53684
Sterimol/B4: 8.08855	Sterimol/L: 14.0344

Surface and Volume Properties
Accessible surface: 501.6	Positive charged surface: 373.196	Negative charged surface: 124.301	Volume: 255
Hydrophobic surface: 390.962	Hydrophilic surface: 110.638

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:

MMs01737832
IBS-ZINC00489396