MMsINC Database Search


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MMsINC code: MMs00174025

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

OC(Cn1c2c(cc(cc2)C)c(C)c1C)Cn1nnc2c1cccc2

InChI:

InChI=1/C20H22N4O/c1-13-8-9-19-17(10-13)14(2)15(3)23(19)11-16(25)12-24-20-7-5-4-6-18(20)21-22-24/h4-10,16,25H,11-12H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0824 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -3.77416	SlogP: 3.90516	Reactive groups: 0

Topological Properties
Globularity: 0.0859687	Sterimol/B1: 2.61087	Sterimol/B2: 3.0312	Sterimol/B3: 4.89622
Sterimol/B4: 6.94848	Sterimol/L: 17.0008

Surface and Volume Properties
Accessible surface: 596.123	Positive charged surface: 334.043	Negative charged surface: 256.452	Volume: 337.375
Hydrophobic surface: 508.61	Hydrophilic surface: 87.513

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.