MMsINC Database Search


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MMsINC code: MMs00871602

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C1CC(Cc2nc(nc(c12)C)Nc1ccc(cc1C)C)C

InChI:

InChI=1/C18H21N3O/c1-10-5-6-14(12(3)7-10)20-18-19-13(4)17-15(21-18)8-11(2)9-16(17)22/h5-7,11H,8-9H2,1-4H3,(H,19,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5625 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -4.69819	SlogP: 3.91043	Reactive groups: 0

Topological Properties
Globularity: 0.0358433	Sterimol/B1: 2.68609	Sterimol/B2: 3.35915	Sterimol/B3: 3.70118
Sterimol/B4: 6.207	Sterimol/L: 16.8481

Surface and Volume Properties
Accessible surface: 553.937	Positive charged surface: 374.016	Negative charged surface: 179.921	Volume: 298.625
Hydrophobic surface: 467.659	Hydrophilic surface: 86.278

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.