MMsINC Database Search


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MMsINC code: MMs03628902

Type: Neutral
Formula: C₂₁H₁₇N₂O₂+

SMILES:

Oc1c2nccc(c2ccc1)\C=C\c1c2c([n+](cc1)C)c(O)ccc2

InChI:

InChI=1/C21H16N2O2/c1-23-13-11-15(17-5-3-7-19(25)21(17)23)9-8-14-10-12-22-20-16(14)4-2-6-18(20)24/h2-13,25H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.419 kcal/mol

Physical Properties
Molecular Weight: 329.379 g/mol	logS: -4.58186	SlogP: 4.1533	Reactive groups: 0

Topological Properties
Globularity: 0.00389945	Sterimol/B1: 2.13176	Sterimol/B2: 2.50089	Sterimol/B3: 2.60622
Sterimol/B4: 7.41966	Sterimol/L: 17.0431

Surface and Volume Properties
Accessible surface: 568.349	Positive charged surface: 361.129	Negative charged surface: 196.648	Volume: 319.375
Hydrophobic surface: 425.453	Hydrophilic surface: 142.896

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.