MMsINC Database Search


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MMsINC code: MMs01862511

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

O1Cc2c(nc3oc4c(ncnc4NCCCO)c3c2)CC1(C)C

InChI:

InChI=1/C17H20N4O3/c1-17(2)7-12-10(8-23-17)6-11-13-14(24-16(11)21-12)15(20-9-19-13)18-4-3-5-22/h6,9,22H,3-5,7-8H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8072 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -4.26927	SlogP: 2.68297	Reactive groups: 0

Topological Properties
Globularity: 0.0226912	Sterimol/B1: 2.43177	Sterimol/B2: 2.55834	Sterimol/B3: 3.88515
Sterimol/B4: 7.23933	Sterimol/L: 19.3792

Surface and Volume Properties
Accessible surface: 586.766	Positive charged surface: 444.89	Negative charged surface: 135.908	Volume: 305.5
Hydrophobic surface: 344.425	Hydrophilic surface: 242.341

Pharmacophoric Properties
Hydrogen bond donors: 2	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.