MMsINC Database Search


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MMsINC code: MMs02478294

Type: Neutral
Formula: C₂₄H₂₅N₅O

SMILES:

O=C(N\N=C(\N=Nc1cc(ccc1)C)/c1ccc(N(C)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C24H25N5O/c1-17-8-10-20(11-9-17)24(30)28-27-23(19-12-14-22(15-13-19)29(3)4)26-25-21-7-5-6-18(2)16-21/h5-16H,1-4H3,(H,28,30)/b26-25-,27-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=213.959 kcal/mol

Physical Properties
Molecular Weight: 399.498 g/mol	logS: -6.63144	SlogP: 5.24494	Reactive groups: 0

Topological Properties
Globularity: 0.115973	Sterimol/B1: 2.3505	Sterimol/B2: 3.10908	Sterimol/B3: 5.01639
Sterimol/B4: 12.4321	Sterimol/L: 15.9396

Surface and Volume Properties
Accessible surface: 693.259	Positive charged surface: 425.206	Negative charged surface: 268.053	Volume: 399.125
Hydrophobic surface: 629.864	Hydrophilic surface: 63.395

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.