MMsINC Database Search


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MMsINC code: MMs00612065

Type: Neutral
Formula: C₂₀H₃₀N₂O

SMILES:

O=C(N(C1CCCCC1)C1CCCCC1)NCc1ccccc1

InChI:

InChI=1/C20H30N2O/c23-20(21-16-17-10-4-1-5-11-17)22(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1,4-5,10-11,18-19H,2-3,6-9,12-16H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2448 kcal/mol

Physical Properties
Molecular Weight: 314.473 g/mol	logS: -4.20852	SlogP: 5.13	Reactive groups: 0

Topological Properties
Globularity: 0.145288	Sterimol/B1: 2.8967	Sterimol/B2: 3.6115	Sterimol/B3: 3.71371
Sterimol/B4: 6.81654	Sterimol/L: 16.0786

Surface and Volume Properties
Accessible surface: 580.195	Positive charged surface: 422.566	Negative charged surface: 157.63	Volume: 336.875
Hydrophobic surface: 558.816	Hydrophilic surface: 21.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.