MMsINC Database Search


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MMsINC code: MMs00983846

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O1N=C(CC1C(=O)Nc1ccc(cc1)CC)c1cn(nc1C)CC

InChI:

InChI=1/C18H22N4O2/c1-4-13-6-8-14(9-7-13)19-18(23)17-10-16(21-24-17)15-11-22(5-2)20-12(15)3/h6-9,11,17H,4-5,10H2,1-3H3,(H,19,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7506 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.90432	SlogP: 3.17189	Reactive groups: 0

Topological Properties
Globularity: 0.07236	Sterimol/B1: 3.65723	Sterimol/B2: 4.04331	Sterimol/B3: 4.38493
Sterimol/B4: 6.03918	Sterimol/L: 18.7697

Surface and Volume Properties
Accessible surface: 627.11	Positive charged surface: 407.788	Negative charged surface: 219.321	Volume: 326
Hydrophobic surface: 478.561	Hydrophilic surface: 148.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.