MMsINC Database Search


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MMsINC code: MMs01748103

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CC(C)C)C(C)C

InChI:

InChI=1/C18H22N4O/c1-11(2)10-22-17-14(16(21-22)20-18(23)12(3)4)9-13-7-5-6-8-15(13)19-17/h5-9,11-12H,10H2,1-4H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5338 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -5.04221	SlogP: 4.1014	Reactive groups: 0

Topological Properties
Globularity: 0.0554988	Sterimol/B1: 2.43866	Sterimol/B2: 3.25283	Sterimol/B3: 4.09356
Sterimol/B4: 9.75297	Sterimol/L: 15.8151

Surface and Volume Properties
Accessible surface: 586.127	Positive charged surface: 384.506	Negative charged surface: 190.725	Volume: 315.125
Hydrophobic surface: 454.825	Hydrophilic surface: 131.302

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