MMsINC Database Search


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MMsINC code: MMs02039089

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H21N3O/c27-23(19-9-5-7-16-6-1-2-8-18(16)19)26-14-12-17(13-15-26)22-24-20-10-3-4-11-21(20)25-22/h1-11,17H,12-15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5492 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -5.81073	SlogP: 4.7359	Reactive groups: 0

Topological Properties
Globularity: 0.0908352	Sterimol/B1: 2.44048	Sterimol/B2: 3.59383	Sterimol/B3: 4.65858
Sterimol/B4: 7.58363	Sterimol/L: 17.552

Surface and Volume Properties
Accessible surface: 622.304	Positive charged surface: 372.168	Negative charged surface: 239.872	Volume: 349.875
Hydrophobic surface: 558.895	Hydrophilic surface: 63.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: 0

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Ions/Tautomers related molecules: no related molecules available.