MMsINC Database Search


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MMsINC code: MMs02213090

Type: Tautomer
Formula: C₂₀H₂₂N₄

SMILES:

n1c2cc(C)c(cc2nc2n(c3c(c12)cccc3)CCN(C)C)C

InChI:

InChI=1/C20H22N4/c1-13-11-16-17(12-14(13)2)22-20-19(21-16)15-7-5-6-8-18(15)24(20)10-9-23(3)4/h5-8,11-12H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0015 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -5.23882	SlogP: 4.18254	Reactive groups: 0

Topological Properties
Globularity: 0.0425257	Sterimol/B1: 3.01566	Sterimol/B2: 3.46704	Sterimol/B3: 6.20722
Sterimol/B4: 6.67794	Sterimol/L: 14.727

Surface and Volume Properties
Accessible surface: 598.43	Positive charged surface: 417.467	Negative charged surface: 174.876	Volume: 326.125
Hydrophobic surface: 556.767	Hydrophilic surface: 41.663

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02213089
NCID-ZINC00024937