MMsINC Database Search


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MMsINC code: MMs02240020

Type: Ionized
Formula: C₁₈H₂₂N₃O₃+

SMILES:

O(CCCOc1cc(NC(=O)C)ccc1)c1cc(ccc1)C(=[NH2+])N

InChI:

InChI=1/C18H21N3O3/c1-13(22)21-15-6-3-8-17(12-15)24-10-4-9-23-16-7-2-5-14(11-16)18(19)20/h2-3,5-8,11-12H,4,9-10H2,1H3,(H3,19,20)(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4264 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -4.11969	SlogP: 0.9573	Reactive groups: 0

Topological Properties
Globularity: 0.00868195	Sterimol/B1: 2.68591	Sterimol/B2: 2.68966	Sterimol/B3: 3.09112
Sterimol/B4: 6.18148	Sterimol/L: 21.8907

Surface and Volume Properties
Accessible surface: 647.656	Positive charged surface: 441.744	Negative charged surface: 205.912	Volume: 325.625
Hydrophobic surface: 461.965	Hydrophilic surface: 185.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs02240019
NCID-ZINC01583115