MMsINC Database Search


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MMsINC code: MMs03742085

Type: Neutral
Formula: C₂₁H₁₈N₃O₂+

SMILES:

O(c1ccc(cc1)C(=O)NCc1[nH]c2[n+](c1)cccc2)c1ccccc1

InChI:

InChI=1/C21H17N3O2/c25-21(22-14-17-15-24-13-5-4-8-20(24)23-17)16-9-11-19(12-10-16)26-18-6-2-1-3-7-18/h1-13,15H,14H2,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3532 kcal/mol

Physical Properties
Molecular Weight: 344.394 g/mol	logS: -5.43256	SlogP: 3.7421	Reactive groups: 0

Topological Properties
Globularity: 0.0587894	Sterimol/B1: 2.60859	Sterimol/B2: 2.92341	Sterimol/B3: 4.84928
Sterimol/B4: 7.01794	Sterimol/L: 19.126

Surface and Volume Properties
Accessible surface: 631.399	Positive charged surface: 398.874	Negative charged surface: 232.525	Volume: 332.625
Hydrophobic surface: 514.794	Hydrophilic surface: 116.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.