MMsINC Database Search


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MMsINC code: MMs01059698

Type: Neutral
Formula: C₂₆H₂₉N₅O

SMILES:

O=C(NCc1ccc(N(C)C)cc1)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)CC

InChI:

InChI=1/C26H29N5O/c1-6-19-7-13-22(14-8-19)31-25-24(18(3)29-31)23(15-17(2)28-25)26(32)27-16-20-9-11-21(12-10-20)30(4)5/h7-15H,6,16H2,1-5H3,(H,27,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.206 kcal/mol

Physical Properties
Molecular Weight: 427.552 g/mol	logS: -6.82175	SlogP: 4.86211	Reactive groups: 0

Topological Properties
Globularity: 0.0473531	Sterimol/B1: 4.10929	Sterimol/B2: 4.20272	Sterimol/B3: 5.05296
Sterimol/B4: 6.00305	Sterimol/L: 23.3567

Surface and Volume Properties
Accessible surface: 771.797	Positive charged surface: 528.952	Negative charged surface: 237.109	Volume: 436.125
Hydrophobic surface: 698.455	Hydrophilic surface: 73.342

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.