MMsINC Database Search


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MMsINC code: MMs01205203

Type: Neutral
Formula: C₂₄H₂₉N₅O

SMILES:

O=C(NC(C)(C)C)N1CCN(CC1)c1nc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C24H29N5O/c1-17-9-11-18(12-10-17)21-25-20-8-6-5-7-19(20)22(26-21)28-13-15-29(16-14-28)23(30)27-24(2,3)4/h5-12H,13-16H2,1-4H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.817 kcal/mol

Physical Properties
Molecular Weight: 403.53 g/mol	logS: -6.57094	SlogP: 4.23532	Reactive groups: 0

Topological Properties
Globularity: 0.0576508	Sterimol/B1: 2.21094	Sterimol/B2: 3.77243	Sterimol/B3: 4.14916
Sterimol/B4: 12.5367	Sterimol/L: 17.444

Surface and Volume Properties
Accessible surface: 709.239	Positive charged surface: 477.921	Negative charged surface: 222.812	Volume: 409.75
Hydrophobic surface: 601.162	Hydrophilic surface: 108.077

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.