MMsINC Database Search


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MMsINC code: MMs03472134

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O(C)c1ccc(cc1)-c1c2CC(CCc2nc(N)c1C#N)C(C)(C)C

InChI:

InChI=1/C21H25N3O/c1-21(2,3)14-7-10-18-16(11-14)19(17(12-22)20(23)24-18)13-5-8-15(25-4)9-6-13/h5-6,8-9,14H,7,10-11H2,1-4H3,(H2,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4355 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -6.13626	SlogP: 4.36202	Reactive groups: 0

Topological Properties
Globularity: 0.117668	Sterimol/B1: 3.14615	Sterimol/B2: 3.2263	Sterimol/B3: 3.94486
Sterimol/B4: 9.40748	Sterimol/L: 13.6037

Surface and Volume Properties
Accessible surface: 587.09	Positive charged surface: 404.608	Negative charged surface: 181.105	Volume: 342.375
Hydrophobic surface: 388.591	Hydrophilic surface: 198.499

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.