MMsINC Database Search


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MMsINC code: MMs00587658

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

OC(CNc1ccc(cc1C)C)Cn1c2c(cccc2)c(C)c1C

InChI:

InChI=1/C21H26N2O/c1-14-9-10-20(15(2)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)=85.3454 kcal/mol

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

Topological Properties
Globularity: 0.0813727	Sterimol/B1: 3.22795	Sterimol/B2: 4.94336	Sterimol/B3: 5.47496
Sterimol/B4: 5.62264	Sterimol/L: 17.608

Surface and Volume Properties
Accessible surface: 620.192	Positive charged surface: 382.512	Negative charged surface: 231.336	Volume: 343.5
Hydrophobic surface: 583.079	Hydrophilic surface: 37.113

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.