MMsINC Database Search


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MMsINC code: MMs01971988

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

OCCNc1ncnc2n(CCc3ccccc3)c(C)c(c12)C

InChI:

InChI=1/C18H22N4O/c1-13-14(2)22(10-8-15-6-4-3-5-7-15)18-16(13)17(19-9-11-23)20-12-21-18/h3-7,12,23H,8-11H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5196 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.91712	SlogP: 2.96141	Reactive groups: 0

Topological Properties
Globularity: 0.0218121	Sterimol/B1: 2.70863	Sterimol/B2: 2.7305	Sterimol/B3: 2.8904
Sterimol/B4: 7.72366	Sterimol/L: 18.196

Surface and Volume Properties
Accessible surface: 588.258	Positive charged surface: 410.998	Negative charged surface: 171.454	Volume: 316.75
Hydrophobic surface: 468.708	Hydrophilic surface: 119.55

Pharmacophoric Properties
Hydrogen bond donors: 2	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.