MMsINC Database Search


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MMsINC code: MMs01062067

Type: Neutral
Formula: C₂₀H₂₇N₃O

SMILES:

O=C(NC1CCCCCC1)c1cc2nc(CC)c(nc2cc1)CC

InChI:

InChI=1/C20H27N3O/c1-3-16-17(4-2)23-19-13-14(11-12-18(19)22-16)20(24)21-15-9-7-5-6-8-10-15/h11-13,15H,3-10H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6555 kcal/mol

Physical Properties
Molecular Weight: 325.456 g/mol	logS: -3.84689	SlogP: 4.20714	Reactive groups: 0

Topological Properties
Globularity: 0.0302985	Sterimol/B1: 2.51098	Sterimol/B2: 2.65239	Sterimol/B3: 3.97376
Sterimol/B4: 6.36959	Sterimol/L: 18.6695

Surface and Volume Properties
Accessible surface: 608.065	Positive charged surface: 423.633	Negative charged surface: 184.432	Volume: 336.375
Hydrophobic surface: 502.165	Hydrophilic surface: 105.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.