MMsINC Database Search


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MMsINC code: MMs01022615

Type: Neutral
Formula: C₂₁H₃₀N₂O

SMILES:

O=C(NC1CCCCCC1)CCCc1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C21H30N2O/c1-2-23-16-17(19-13-7-8-14-20(19)23)10-9-15-21(24)22-18-11-5-3-4-6-12-18/h7-8,13-14,16,18H,2-6,9-12,15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5611 kcal/mol

Physical Properties
Molecular Weight: 326.484 g/mol	logS: -4.17365	SlogP: 5.08927	Reactive groups: 0

Topological Properties
Globularity: 0.0624092	Sterimol/B1: 2.38643	Sterimol/B2: 3.65671	Sterimol/B3: 4.27026
Sterimol/B4: 7.69898	Sterimol/L: 18.7976

Surface and Volume Properties
Accessible surface: 640.384	Positive charged surface: 467.241	Negative charged surface: 169.419	Volume: 354.375
Hydrophobic surface: 568.513	Hydrophilic surface: 71.871

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.