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MMsINC code: MMs00073709

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

O(C(=O)C1(CCCC1)c1ccccc1)C1CC2N(C(C1)CC2)C

InChI:

InChI=1/C20H27NO2/c1-21-16-9-10-17(21)14-18(13-16)23-19(22)20(11-5-6-12-20)15-7-3-2-4-8-15/h2-4,7-8,16-18H,5-6,9-14H2,1H3/t16-,17+,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3171 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -4.16267	SlogP: 3.6668	Reactive groups: 0

Topological Properties
Globularity: 0.0894982	Sterimol/B1: 2.24874	Sterimol/B2: 4.50328	Sterimol/B3: 5.0116
Sterimol/B4: 5.80787	Sterimol/L: 14.7066

Surface and Volume Properties
Accessible surface: 552.797	Positive charged surface: 394.423	Negative charged surface: 158.373	Volume: 325.5
Hydrophobic surface: 535.184	Hydrophilic surface: 17.613

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00073710
ASINEX-ZINC00093683