MMsINC Database Search


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MMsINC code: MMs01963766

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(N1Cc2c(n[nH]c2-c2ccccc2)CC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H19N3O/c27-23(19-11-10-16-6-4-5-9-18(16)14-19)26-13-12-21-20(15-26)22(25-24-21)17-7-2-1-3-8-17/h1-11,14H,12-13,15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.385 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -6.23881	SlogP: 4.69477	Reactive groups: 0

Topological Properties
Globularity: 0.103024	Sterimol/B1: 2.52745	Sterimol/B2: 3.23477	Sterimol/B3: 3.71426
Sterimol/B4: 10.3259	Sterimol/L: 13.9887

Surface and Volume Properties
Accessible surface: 573.78	Positive charged surface: 340.284	Negative charged surface: 226.541	Volume: 345.375
Hydrophobic surface: 481.509	Hydrophilic surface: 92.271

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.