MMsINC Database Search


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MMsINC code: MMs02329823

Type: Neutral
Formula: C₁₈H₂₄N₃O+

SMILES:

O(C)c1cc2c([n+](C)c(cc2NCCCCCC#N)C)cc1

InChI:

InChI=1/C18H23N3O/c1-14-12-17(20-11-7-5-4-6-10-19)16-13-15(22-3)8-9-18(16)21(14)2/h8-9,12-13H,4-7,11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.32 kcal/mol

Physical Properties
Molecular Weight: 298.41 g/mol	logS: -2.86787	SlogP: 3.8364	Reactive groups: 0

Topological Properties
Globularity: 0.0159083	Sterimol/B1: 1.969	Sterimol/B2: 2.37959	Sterimol/B3: 2.50669
Sterimol/B4: 10.7856	Sterimol/L: 17.5057

Surface and Volume Properties
Accessible surface: 594.883	Positive charged surface: 445.194	Negative charged surface: 144.734	Volume: 314.375
Hydrophobic surface: 459.079	Hydrophilic surface: 135.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.