MMsINC Database Search


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MMsINC code: MMs01746112

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7958 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -5.35566	SlogP: 4.2455	Reactive groups: 0

Topological Properties
Globularity: 0.0356053	Sterimol/B1: 3.215	Sterimol/B2: 3.37201	Sterimol/B3: 5.93042
Sterimol/B4: 7.26894	Sterimol/L: 16.8642

Surface and Volume Properties
Accessible surface: 593.419	Positive charged surface: 398.351	Negative charged surface: 184.829	Volume: 313.375
Hydrophobic surface: 460.951	Hydrophilic surface: 132.468

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.