MMsINC Database Search


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MMsINC code: MMs01695892

Type: Neutral
Formula: C₁₇H₂₃N₂O₃+

SMILES:

O(C)c1ccccc1COCC(O)C[NH2+]Cc1ccncc1

InChI:

InChI=1/C17H22N2O3/c1-21-17-5-3-2-4-15(17)12-22-13-16(20)11-19-10-14-6-8-18-9-7-14/h2-9,16,19-20H,10-13H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6227 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -1.60123	SlogP: 1.2641	Reactive groups: 0

Topological Properties
Globularity: 0.0399454	Sterimol/B1: 2.53997	Sterimol/B2: 2.77792	Sterimol/B3: 4.21366
Sterimol/B4: 6.64635	Sterimol/L: 18.8002

Surface and Volume Properties
Accessible surface: 607.655	Positive charged surface: 474.033	Negative charged surface: 133.622	Volume: 312.25
Hydrophobic surface: 528.464	Hydrophilic surface: 79.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs01695893
ENAMINE-ZINC06784801