MMsINC Database Search


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MMsINC code: MMs00916230

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

O=C(Nc1ccc(cc1)Cc1ccncc1)CCC1CCCCC1

InChI:

InChI=1/C21H26N2O/c24-21(11-8-17-4-2-1-3-5-17)23-20-9-6-18(7-10-20)16-19-12-14-22-15-13-19/h6-7,9-10,12-15,17H,1-5,8,11,16H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2743 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -5.64362	SlogP: 4.97137	Reactive groups: 0

Topological Properties
Globularity: 0.0333587	Sterimol/B1: 2.76003	Sterimol/B2: 3.39203	Sterimol/B3: 4.58426
Sterimol/B4: 5.09216	Sterimol/L: 19.8674

Surface and Volume Properties
Accessible surface: 627.772	Positive charged surface: 467.974	Negative charged surface: 159.798	Volume: 340.5
Hydrophobic surface: 569.321	Hydrophilic surface: 58.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.