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MMsINC code: MMs02828014

Type: Neutral
Formula: C₂₁H₃₀N₂O

SMILES:

O(CCN1CCCCC1)CCn1c2CCCCc2c2c1cccc2

InChI:

InChI=1/C21H30N2O/c1-6-12-22(13-7-1)14-16-24-17-15-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23/h2,4,8,10H,1,3,5-7,9,11-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5151 kcal/mol

Physical Properties
Molecular Weight: 326.484 g/mol	logS: -3.45228	SlogP: 4.28894	Reactive groups: 0

Topological Properties
Globularity: 0.0491236	Sterimol/B1: 2.42222	Sterimol/B2: 3.08098	Sterimol/B3: 3.88573
Sterimol/B4: 9.07508	Sterimol/L: 16.7313

Surface and Volume Properties
Accessible surface: 634.504	Positive charged surface: 499.069	Negative charged surface: 129.592	Volume: 351.125
Hydrophobic surface: 626.56	Hydrophilic surface: 7.9440000000001

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

MMs02828015
PUBCHEM-ZINC01855330