MMsINC Database Search


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MMsINC code: MMs03423283

Type: Neutral
Formula: C₁₈H₂₇N₄O₂+

SMILES:

O(CCN1Cc2[n+](CC1)c1c([nH]2)cc(NC(=O)CCCC)cc1)C

InChI:

InChI=1/C18H26N4O2/c1-3-4-5-18(23)19-14-6-7-16-15(12-14)20-17-13-21(10-11-24-2)8-9-22(16)17/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9742 kcal/mol

Physical Properties
Molecular Weight: 331.44 g/mol	logS: -3.11061	SlogP: 2.5789	Reactive groups: 0

Topological Properties
Globularity: 0.0325058	Sterimol/B1: 2.93481	Sterimol/B2: 3.58267	Sterimol/B3: 4.02022
Sterimol/B4: 7.30601	Sterimol/L: 19.4107

Surface and Volume Properties
Accessible surface: 639.771	Positive charged surface: 533.661	Negative charged surface: 106.11	Volume: 335.875
Hydrophobic surface: 506.111	Hydrophilic surface: 133.66

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

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Ions/Tautomers related molecules: no related molecules available.