MMsINC Database Search


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MMsINC code: MMs01205870

Type: Neutral
Formula: C₁₉H₂₅N₃O

SMILES:

O=C(N1CCCCC1)c1c(n(nc1CC)-c1ccccc1)CC

InChI:

InChI=1/C19H25N3O/c1-3-16-18(19(23)21-13-9-6-10-14-21)17(4-2)22(20-16)15-11-7-5-8-12-15/h5,7-8,11-12H,3-4,6,9-10,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0378 kcal/mol

Physical Properties
Molecular Weight: 311.429 g/mol	logS: -3.3634	SlogP: 3.62314	Reactive groups: 0

Topological Properties
Globularity: 0.16745	Sterimol/B1: 2.41228	Sterimol/B2: 3.32927	Sterimol/B3: 5.23692
Sterimol/B4: 8.07216	Sterimol/L: 14.6727

Surface and Volume Properties
Accessible surface: 563.965	Positive charged surface: 384.012	Negative charged surface: 179.953	Volume: 325.125
Hydrophobic surface: 489.105	Hydrophilic surface: 74.86

Pharmacophoric Properties
Hydrogen bond donors: 0	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.