MMsINC Database Search


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MMsINC code: MMs01935953

Type: Ionized
Formula: C₁₅H₂₀N₃O₂+

SMILES:

O(C)c1cc2[nH]c(cc2cc1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C15H19N3O2/c1-17-5-7-18(8-6-17)15(19)14-9-11-3-4-12(20-2)10-13(11)16-14/h3-4,9-10,16H,5-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3149 kcal/mol

Physical Properties
Molecular Weight: 274.344 g/mol	logS: -1.94056	SlogP: 0.147	Reactive groups: 0

Topological Properties
Globularity: 0.0640699	Sterimol/B1: 2.52034	Sterimol/B2: 2.56268	Sterimol/B3: 4.61407
Sterimol/B4: 6.00584	Sterimol/L: 16.761

Surface and Volume Properties
Accessible surface: 528.627	Positive charged surface: 409.637	Negative charged surface: 113.888	Volume: 275.375
Hydrophobic surface: 418.442	Hydrophilic surface: 110.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01935952
IBS-ZINC05268461