MMsINC Database Search


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MMsINC code: MMs03335642

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

OC(=O)C(C(C)C)(CCN(CC)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H27NO2/c1-5-21(4)14-13-20(15(2)3,19(22)23)18-12-8-10-16-9-6-7-11-17(16)18/h6-12,15H,5,13-14H2,1-4H3,(H,22,23)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.235 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -4.82727	SlogP: 4.16	Reactive groups: 0

Topological Properties
Globularity: 0.178528	Sterimol/B1: 3.48947	Sterimol/B2: 4.69331	Sterimol/B3: 4.86364
Sterimol/B4: 6.8924	Sterimol/L: 14.5018

Surface and Volume Properties
Accessible surface: 545.758	Positive charged surface: 368.484	Negative charged surface: 170.379	Volume: 323.375
Hydrophobic surface: 430.177	Hydrophilic surface: 115.581

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.