MMsINC Database Search


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MMsINC code: MMs00850323

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O(C)c1cc(ccc1OC)CNc1cc2ncn(c2cc1)C(C)(C)C

InChI:

InChI=1/C20H25N3O2/c1-20(2,3)23-13-22-16-11-15(7-8-17(16)23)21-12-14-6-9-18(24-4)19(10-14)25-5/h6-11,13,21H,12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5386 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -4.34534	SlogP: 4.9985	Reactive groups: 0

Topological Properties
Globularity: 0.0534729	Sterimol/B1: 3.86463	Sterimol/B2: 3.88129	Sterimol/B3: 3.95915
Sterimol/B4: 5.63197	Sterimol/L: 19.6932

Surface and Volume Properties
Accessible surface: 630.863	Positive charged surface: 461.555	Negative charged surface: 169.309	Volume: 345.125
Hydrophobic surface: 512.762	Hydrophilic surface: 118.101

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.