MMsINC Database Search


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MMsINC code: MMs01177833

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(N(Cc1cccnc1)CCc1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C24H21N3O/c28-24(23-13-12-21-10-4-5-11-22(21)26-23)27(18-20-9-6-15-25-17-20)16-14-19-7-2-1-3-8-19/h1-13,15,17H,14,16,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.466 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -4.50561	SlogP: 4.78127	Reactive groups: 0

Topological Properties
Globularity: 0.108192	Sterimol/B1: 2.68153	Sterimol/B2: 3.88558	Sterimol/B3: 4.06431
Sterimol/B4: 10.6074	Sterimol/L: 15.1252

Surface and Volume Properties
Accessible surface: 596.855	Positive charged surface: 354.204	Negative charged surface: 237.244	Volume: 367.5
Hydrophobic surface: 539.596	Hydrophilic surface: 57.259

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.