MMsINC Database Search


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MMsINC code: MMs03435336

Type: Neutral
Formula: C₂₁H₂₂N₃O₂+

SMILES:

o1cccc1C(O)Cn1c2c([n+](Cc3ccc(cc3)C)c1N)cccc2

InChI:

InChI=1/C21H21N3O2/c1-15-8-10-16(11-9-15)13-23-17-5-2-3-6-18(17)24(21(23)22)14-19(25)20-7-4-12-26-20/h2-12,19,22,25H,13-14H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3453 kcal/mol

Physical Properties
Molecular Weight: 348.426 g/mol	logS: -5.44958	SlogP: 3.82262	Reactive groups: 0

Topological Properties
Globularity: 0.0843222	Sterimol/B1: 2.19158	Sterimol/B2: 3.01151	Sterimol/B3: 5.76174
Sterimol/B4: 8.01618	Sterimol/L: 17.7563

Surface and Volume Properties
Accessible surface: 608.62	Positive charged surface: 354.206	Negative charged surface: 254.414	Volume: 348.625
Hydrophobic surface: 509.133	Hydrophilic surface: 99.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.