MMsINC Database Search


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MMsINC code: MMs02797971

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(N1CCCC1)c1ccc(nc1)Nc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.673 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.28523	SlogP: 3.67804	Reactive groups: 0

Topological Properties
Globularity: 0.0283145	Sterimol/B1: 3.19576	Sterimol/B2: 3.66196	Sterimol/B3: 3.93689
Sterimol/B4: 4.72068	Sterimol/L: 17.6927

Surface and Volume Properties
Accessible surface: 557.23	Positive charged surface: 383.294	Negative charged surface: 173.937	Volume: 297
Hydrophobic surface: 500.563	Hydrophilic surface: 56.667

Pharmacophoric Properties
Hydrogen bond donors: 1	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.