MMsINC Database Search


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MMsINC code: MMs01434151

Type: Neutral
Formula: C₂₄H₂₅N₅O₂

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1ccccc1C(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C24H25N5O2/c1-27(18-19-8-3-2-4-9-19)22(30)20-10-5-6-11-21(20)23(31)28-14-16-29(17-15-28)24-25-12-7-13-26-24/h2-13H,14-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.735 kcal/mol

Physical Properties
Molecular Weight: 415.497 g/mol	logS: -4.60825	SlogP: 2.9776	Reactive groups: 0

Topological Properties
Globularity: 0.227995	Sterimol/B1: 2.1792	Sterimol/B2: 5.29226	Sterimol/B3: 6.43054
Sterimol/B4: 7.14929	Sterimol/L: 14.7304

Surface and Volume Properties
Accessible surface: 639.481	Positive charged surface: 471.999	Negative charged surface: 167.482	Volume: 406.625
Hydrophobic surface: 562.852	Hydrophilic surface: 76.629

Pharmacophoric Properties
Hydrogen bond donors: 0	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.