MMsINC Database Search


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MMsINC code: MMs00862288

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

OC(Cn1c2c(nc1Cc1ccccc1)cccc2)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C25H23N3O/c29-21(17-27-15-14-20-10-4-6-12-23(20)27)18-28-24-13-7-5-11-22(24)26-25(28)16-19-8-2-1-3-9-19/h1-15,21,29H,16-18H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1325 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -5.10905	SlogP: 5.17567	Reactive groups: 0

Topological Properties
Globularity: 0.127672	Sterimol/B1: 2.14965	Sterimol/B2: 3.11379	Sterimol/B3: 4.99118
Sterimol/B4: 10.8068	Sterimol/L: 15.2355

Surface and Volume Properties
Accessible surface: 657.271	Positive charged surface: 368.21	Negative charged surface: 283.514	Volume: 390.25
Hydrophobic surface: 598.049	Hydrophilic surface: 59.222

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.