MMsINC Database Search


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MMsINC code: MMs00357316

Type: Neutral
Formula: C₂₀H₂₅N₃O

SMILES:

OC(C(C)(C)C)CN1c2c(N(Cc3ccccc3)C1=N)cccc2

InChI:

InChI=1/C20H25N3O/c1-20(2,3)18(24)14-23-17-12-8-7-11-16(17)22(19(23)21)13-15-9-5-4-6-10-15/h4-12,18,21,24H,13-14H2,1-3H3/b21-19-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5634 kcal/mol

Physical Properties
Molecular Weight: 323.44 g/mol	logS: -4.09321	SlogP: 4.12137	Reactive groups: 0

Topological Properties
Globularity: 0.0835956	Sterimol/B1: 2.2581	Sterimol/B2: 5.01831	Sterimol/B3: 5.27276
Sterimol/B4: 5.9545	Sterimol/L: 15.5471

Surface and Volume Properties
Accessible surface: 575.205	Positive charged surface: 357.574	Negative charged surface: 217.631	Volume: 340.125
Hydrophobic surface: 453.288	Hydrophilic surface: 121.917

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.