MMsINC Database Search


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MMsINC code: MMs03241459

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

OC(C(n1c2c(cccc2)cc1)n1nnc2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C23H20N4O/c1-16-10-12-18(13-11-16)22(28)23(26-15-14-17-6-2-4-8-20(17)26)27-21-9-5-3-7-19(21)24-25-27/h2-15,22-23,28H,1H3/t22-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5214 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -4.94893	SlogP: 4.66592	Reactive groups: 0

Topological Properties
Globularity: 0.209798	Sterimol/B1: 2.88676	Sterimol/B2: 4.10842	Sterimol/B3: 4.97556
Sterimol/B4: 8.05201	Sterimol/L: 15.7668

Surface and Volume Properties
Accessible surface: 614.439	Positive charged surface: 318.659	Negative charged surface: 289.815	Volume: 360.25
Hydrophobic surface: 534.709	Hydrophilic surface: 79.73

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.