MMsINC Database Search


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MMsINC code: MMs02915885

Type: Neutral
Formula: C₁₈H₂₅N₃O

SMILES:

O=C(NC(CC)c1ccc(cc1)C(C)C)c1n(nc(c1)C)C

InChI:

InChI=1/C18H25N3O/c1-6-16(15-9-7-14(8-10-15)12(2)3)19-18(22)17-11-13(4)20-21(17)5/h7-12,16H,6H2,1-5H3,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4894 kcal/mol

Physical Properties
Molecular Weight: 299.418 g/mol	logS: -4.12861	SlogP: 4.18772	Reactive groups: 0

Topological Properties
Globularity: 0.0710085	Sterimol/B1: 2.11874	Sterimol/B2: 2.38472	Sterimol/B3: 4.58658
Sterimol/B4: 8.95976	Sterimol/L: 16.0174

Surface and Volume Properties
Accessible surface: 589.632	Positive charged surface: 403.764	Negative charged surface: 185.868	Volume: 316.125
Hydrophobic surface: 491.387	Hydrophilic surface: 98.245

Pharmacophoric Properties
Hydrogen bond donors: 1	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.