MMsINC Database Search


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MMsINC code: MMs03228784

Type: Neutral
Formula: C₂₁H₂₇N₃O

SMILES:

Oc1c(cc(cc1C(C)(C)C)-c1nc2c(n1C)ccnc2)C(C)(C)C

InChI:

InChI=1/C21H27N3O/c1-20(2,3)14-10-13(11-15(18(14)25)21(4,5)6)19-23-16-12-22-9-8-17(16)24(19)7/h8-12,25H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.714 kcal/mol

Physical Properties
Molecular Weight: 337.467 g/mol	logS: -6.17642	SlogP: 5.2951	Reactive groups: 0

Topological Properties
Globularity: 0.0909248	Sterimol/B1: 2.48172	Sterimol/B2: 3.49918	Sterimol/B3: 4.13209
Sterimol/B4: 9.63249	Sterimol/L: 14.6276

Surface and Volume Properties
Accessible surface: 583.4	Positive charged surface: 419.873	Negative charged surface: 163.527	Volume: 350.125
Hydrophobic surface: 439.662	Hydrophilic surface: 143.738

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.