MMsINC Database Search


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MMsINC code: MMs02277657

Type: Ionized
Formula: C₁₈H₂₈N₃O₃+

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)N(CC[NH+](C)C)C

InChI:

InChI=1/C18H27N3O3/c1-19(2)12-13-20(3)17(22)16-10-7-11-21(16)18(23)24-14-15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7757 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -1.9943	SlogP: 0.6569	Reactive groups: 0

Topological Properties
Globularity: 0.133921	Sterimol/B1: 2.12068	Sterimol/B2: 3.96713	Sterimol/B3: 4.47432
Sterimol/B4: 8.9337	Sterimol/L: 15.8437

Surface and Volume Properties
Accessible surface: 628.032	Positive charged surface: 495.964	Negative charged surface: 132.068	Volume: 344.875
Hydrophobic surface: 543.213	Hydrophilic surface: 84.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs02277656
NCID-ZINC01633389