MMsINC Database Search


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MMsINC code: MMs00291021

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

OC(Cn1c2c(nc1C)cccc2)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C23H21N3O/c1-16-24-20-10-4-7-13-23(20)25(16)14-17(27)15-26-21-11-5-2-8-18(21)19-9-3-6-12-22(19)26/h2-13,17,27H,14-15H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5739 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -5.31327	SlogP: 5.04652	Reactive groups: 0

Topological Properties
Globularity: 0.0832526	Sterimol/B1: 2.38212	Sterimol/B2: 3.64213	Sterimol/B3: 3.65726
Sterimol/B4: 9.44396	Sterimol/L: 15.1573

Surface and Volume Properties
Accessible surface: 611.458	Positive charged surface: 335.955	Negative charged surface: 264.08	Volume: 356.75
Hydrophobic surface: 568.108	Hydrophilic surface: 43.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.