MMsINC Database Search


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MMsINC code: MMs02915884

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0856 kcal/mol

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

Topological Properties
Globularity: 0.075504	Sterimol/B1: 2.15537	Sterimol/B2: 2.36824	Sterimol/B3: 4.98627
Sterimol/B4: 9.06198	Sterimol/L: 16.2213

Surface and Volume Properties
Accessible surface: 588.72	Positive charged surface: 406.8	Negative charged surface: 181.92	Volume: 319.25
Hydrophobic surface: 492.671	Hydrophilic surface: 96.049

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.