MMsINC Database Search


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MMsINC code: MMs03837929

Type: Neutral
Formula: C₂₀H₂₁N₄O₂+

SMILES:

OC(C)c1[n+](c2c([nH]1)cccc2)CC(=O)N(CCC#N)c1ccccc1

InChI:

InChI=1/C20H20N4O2/c1-15(25)20-22-17-10-5-6-11-18(17)24(20)14-19(26)23(13-7-12-21)16-8-3-2-4-9-16/h2-6,8-11,15,25H,7,13-14H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.571 kcal/mol

Physical Properties
Molecular Weight: 349.414 g/mol	logS: -3.75398	SlogP: 2.81748	Reactive groups: 0

Topological Properties
Globularity: 0.271352	Sterimol/B1: 2.62304	Sterimol/B2: 3.12296	Sterimol/B3: 8.17402
Sterimol/B4: 8.33117	Sterimol/L: 14.2808

Surface and Volume Properties
Accessible surface: 605.349	Positive charged surface: 357.213	Negative charged surface: 248.136	Volume: 345.75
Hydrophobic surface: 410.683	Hydrophilic surface: 194.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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: no related molecules available.