MMsINC Database Search


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MMsINC code: MMs00354604

Type: Neutral
Formula: C₂₄H₂₁N₅

SMILES:

n1c(cc(nc1-c1ccccc1)N\N=C(\C)/c1ccc(N)cc1)-c1ccccc1

InChI:

InChI=1/C24H21N5/c1-17(18-12-14-21(25)15-13-18)28-29-23-16-22(19-8-4-2-5-9-19)26-24(27-23)20-10-6-3-7-11-20/h2-16H,25H2,1H3,(H,26,27,29)/b28-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.945 kcal/mol

Physical Properties
Molecular Weight: 379.467 g/mol	logS: -7.32891	SlogP: 5.2289	Reactive groups: 0

Topological Properties
Globularity: 0.0015502	Sterimol/B1: 2.10251	Sterimol/B2: 2.44744	Sterimol/B3: 2.51196
Sterimol/B4: 11.27	Sterimol/L: 19.434

Surface and Volume Properties
Accessible surface: 683.427	Positive charged surface: 369.806	Negative charged surface: 302.718	Volume: 382
Hydrophobic surface: 564.392	Hydrophilic surface: 119.035

Pharmacophoric Properties
Hydrogen bond donors: 2	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.