MMsINC Database Search


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MMsINC code: MMs00378846

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

Oc1ccccc1-c1nc2n(C=C(C=C2)C)c1NC(C)(C)C

InChI:

InChI=1/C18H21N3O/c1-12-9-10-15-19-16(13-7-5-6-8-14(13)22)17(21(15)11-12)20-18(2,3)4/h5-11,20,22H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=312.337 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.75525	SlogP: 4.3537	Reactive groups: 0

Topological Properties
Globularity: 0.0551311	Sterimol/B1: 3.51963	Sterimol/B2: 3.62251	Sterimol/B3: 4.57328
Sterimol/B4: 6.52834	Sterimol/L: 14.6507

Surface and Volume Properties
Accessible surface: 516.12	Positive charged surface: 317.732	Negative charged surface: 198.388	Volume: 293.375
Hydrophobic surface: 417.211	Hydrophilic surface: 98.909

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