MMsINC Database Search


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MMsINC code: MMs02772461

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(Nc1ncc(cc1)C)c1cc(nc2c1cccc2)-c1ccc(cc1C)C

InChI:

InChI=1/C24H21N3O/c1-15-8-10-18(17(3)12-15)22-13-20(19-6-4-5-7-21(19)26-22)24(28)27-23-11-9-16(2)14-25-23/h4-14H,1-3H3,(H,25,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.852 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.50002	SlogP: 5.47436	Reactive groups: 0

Topological Properties
Globularity: 0.0303097	Sterimol/B1: 2.23214	Sterimol/B2: 2.94424	Sterimol/B3: 4.10769
Sterimol/B4: 11.2008	Sterimol/L: 18.1164

Surface and Volume Properties
Accessible surface: 657.014	Positive charged surface: 394.725	Negative charged surface: 253.291	Volume: 368.375
Hydrophobic surface: 600.467	Hydrophilic surface: 56.547

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.