MMsINC Database Search


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MMsINC code: MMs00587015

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

OC(CNc1cc(ccc1C)C)Cn1c2c(cccc2)c(C)c1C

InChI:

InChI=1/C21H26N2O/c1-14-9-10-15(2)20(11-14)22-12-18(24)13-23-17(4)16(3)19-7-5-6-8-21(19)23/h5-11,18,22,24H,12-13H2,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4444 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -4.0653	SlogP: 4.61438	Reactive groups: 0

Topological Properties
Globularity: 0.118808	Sterimol/B1: 2.05337	Sterimol/B2: 4.55633	Sterimol/B3: 5.94344
Sterimol/B4: 7.3838	Sterimol/L: 16.7571

Surface and Volume Properties
Accessible surface: 622.548	Positive charged surface: 382.688	Negative charged surface: 233.865	Volume: 345.125
Hydrophobic surface: 583.816	Hydrophilic surface: 38.732

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

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Ions/Tautomers related molecules: no related molecules available.