MMsINC Database Search


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MMsINC code: MMs01216181

Type: Neutral
Formula: C₂₀H₂₄N₄O₃

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)c1ccc(OC)cc1)C

InChI:

InChI=1/C20H24N4O3/c1-14-21-18-7-8-24(20(25)15-3-5-16(26-2)6-4-15)13-17(18)19(22-14)23-9-11-27-12-10-23/h3-6H,7-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.771 kcal/mol

Physical Properties
Molecular Weight: 368.437 g/mol	logS: -3.00539	SlogP: 2.09509	Reactive groups: 0

Topological Properties
Globularity: 0.141396	Sterimol/B1: 2.57016	Sterimol/B2: 5.17621	Sterimol/B3: 5.3732
Sterimol/B4: 6.71229	Sterimol/L: 15.373

Surface and Volume Properties
Accessible surface: 598.114	Positive charged surface: 453.097	Negative charged surface: 145.017	Volume: 349.25
Hydrophobic surface: 508.156	Hydrophilic surface: 89.958

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.