MMsINC Database Search


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MMsINC code: MMs01844537

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

o1cccc1C(C(C)C)CCN(Cc1ccccc1)C(=O)CC

InChI:

InChI=1/C20H27NO2/c1-4-20(22)21(15-17-9-6-5-7-10-17)13-12-18(16(2)3)19-11-8-14-23-19/h5-11,14,16,18H,4,12-13,15H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6256 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -4.64907	SlogP: 5.1145	Reactive groups: 0

Topological Properties
Globularity: 0.0769639	Sterimol/B1: 2.16449	Sterimol/B2: 3.21225	Sterimol/B3: 3.65009
Sterimol/B4: 9.74491	Sterimol/L: 14.6709

Surface and Volume Properties
Accessible surface: 585.736	Positive charged surface: 366.101	Negative charged surface: 219.635	Volume: 337
Hydrophobic surface: 488.28	Hydrophilic surface: 97.456

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.