MMsINC Database Search


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MMsINC code: MMs02293476

Type: Neutral
Formula: C₁₈H₂₄N₄O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CC1Cc2c(nc(nc2N)N)CC1

InChI:

InChI=1/C18H24N4O3/c1-23-14-8-11(9-15(24-2)16(14)25-3)6-10-4-5-13-12(7-10)17(19)22-18(20)21-13/h8-10H,4-7H2,1-3H3,(H4,19,20,21,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4658 kcal/mol

Physical Properties
Molecular Weight: 344.415 g/mol	logS: -3.89983	SlogP: 2.01431	Reactive groups: 0

Topological Properties
Globularity: 0.123273	Sterimol/B1: 2.02748	Sterimol/B2: 2.22591	Sterimol/B3: 5.49996
Sterimol/B4: 9.0739	Sterimol/L: 16.4352

Surface and Volume Properties
Accessible surface: 599.255	Positive charged surface: 495.216	Negative charged surface: 104.038	Volume: 329
Hydrophobic surface: 415.969	Hydrophilic surface: 183.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.