MMsINC Database Search


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MMsINC code: MMs01198395

Type: Neutral
Formula: C₂₄H₃₄N₄O₃

SMILES:

O(C)c1ccc(cc1)Cc1c(nc(nc1N1CCN(CC1)C(=O)C(C)(C)C)C)COC

InChI:

InChI=1/C24H34N4O3/c1-17-25-21(16-30-5)20(15-18-7-9-19(31-6)10-8-18)22(26-17)27-11-13-28(14-12-27)23(29)24(2,3)4/h7-10H,11-16H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.497 kcal/mol

Physical Properties
Molecular Weight: 426.561 g/mol	logS: -3.46922	SlogP: 3.49189	Reactive groups: 0

Topological Properties
Globularity: 0.148464	Sterimol/B1: 2.31702	Sterimol/B2: 2.40954	Sterimol/B3: 7.37649
Sterimol/B4: 12.048	Sterimol/L: 17.0166

Surface and Volume Properties
Accessible surface: 717.412	Positive charged surface: 543.485	Negative charged surface: 173.927	Volume: 430.375
Hydrophobic surface: 590.334	Hydrophilic surface: 127.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.