MMsINC Database Search


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MMsINC code: MMs02414929

Type: Neutral
Formula: C₂₁H₁₇N₂O+

SMILES:

Oc1c2ncccc2c(cc1)\C=C/c1[n+](ccc2c1cccc2)C

InChI:

InChI=1/C21H16N2O/c1-23-14-12-15-5-2-3-6-17(15)19(23)10-8-16-9-11-20(24)21-18(16)7-4-13-22-21/h2-14H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.049 kcal/mol

Physical Properties
Molecular Weight: 313.38 g/mol	logS: -4.50103	SlogP: 4.4477	Reactive groups: 0

Topological Properties
Globularity: 0.298282	Sterimol/B1: 2.14198	Sterimol/B2: 4.22489	Sterimol/B3: 4.91548
Sterimol/B4: 8.1565	Sterimol/L: 13.3503

Surface and Volume Properties
Accessible surface: 521.766	Positive charged surface: 358.086	Negative charged surface: 155.472	Volume: 311.75
Hydrophobic surface: 421.717	Hydrophilic surface: 100.049

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