MMsINC Database Search


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MMsINC code: MMs02700994

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O1C(CN(CC1C)c1ncnc2c1[nH]c1cc(OC)c(OC)cc12)C

InChI:

InChI=1/C18H22N4O3/c1-10-7-22(8-11(2)25-10)18-17-16(19-9-20-18)12-5-14(23-3)15(24-4)6-13(12)21-17/h5-6,9-11,21H,7-8H2,1-4H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.197 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -3.67845	SlogP: 2.7419	Reactive groups: 0

Topological Properties
Globularity: 0.0615142	Sterimol/B1: 2.21131	Sterimol/B2: 5.61039	Sterimol/B3: 5.86614
Sterimol/B4: 6.11884	Sterimol/L: 16.11

Surface and Volume Properties
Accessible surface: 595.126	Positive charged surface: 465.698	Negative charged surface: 123.739	Volume: 322.875
Hydrophobic surface: 442.277	Hydrophilic surface: 152.849

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

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.