MMsINC Database Search


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MMsINC code: MMs02754482

Type: Neutral
Formula: C₂₄H₂₃N₅O

SMILES:

O=C(N\N=C\c1cnn(C)c1C)c1cc(nc2c1cccc2)-c1ccc(cc1C)C

InChI:

InChI=1/C24H23N5O/c1-15-9-10-19(16(2)11-15)23-12-21(20-7-5-6-8-22(20)27-23)24(30)28-25-13-18-14-26-29(4)17(18)3/h5-14H,1-4H3,(H,28,30)/b25-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.368 kcal/mol

Physical Properties
Molecular Weight: 397.482 g/mol	logS: -6.11315	SlogP: 4.68366	Reactive groups: 0

Topological Properties
Globularity: 0.0260745	Sterimol/B1: 2.22394	Sterimol/B2: 3.04994	Sterimol/B3: 4.15631
Sterimol/B4: 11.5683	Sterimol/L: 19.3395

Surface and Volume Properties
Accessible surface: 704.157	Positive charged surface: 449.93	Negative charged surface: 245.228	Volume: 395.5
Hydrophobic surface: 605.524	Hydrophilic surface: 98.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.