MMsINC Database Search


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MMsINC code: MMs03407673

Type: Neutral
Formula: C₂₃H₂₈N₆O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(C)C)c1[nH]c(cc1)-c1ccccc1N

InChI:

InChI=1/C23H28N6O/c1-16(2)26-20-8-5-11-25-22(20)28-12-14-29(15-13-28)23(30)21-10-9-19(27-21)17-6-3-4-7-18(17)24/h3-11,16,26-27H,12-15,24H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.093 kcal/mol

Physical Properties
Molecular Weight: 404.518 g/mol	logS: -3.51181	SlogP: 3.4416	Reactive groups: 0

Topological Properties
Globularity: 0.128981	Sterimol/B1: 2.84829	Sterimol/B2: 4.06885	Sterimol/B3: 5.67172
Sterimol/B4: 8.01375	Sterimol/L: 16.8895

Surface and Volume Properties
Accessible surface: 710.845	Positive charged surface: 493.695	Negative charged surface: 217.149	Volume: 402.875
Hydrophobic surface: 559.855	Hydrophilic surface: 150.99

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.