MMsINC Database Search


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MMsINC code: MMs00289492

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O(CCCCn1c2c(nc1CCCO)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C21H26N2O2/c1-17-10-12-18(13-11-17)25-16-5-4-14-23-20-8-3-2-7-19(20)22-21(23)9-6-15-24/h2-3,7-8,10-13,24H,4-6,9,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8145 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -4.28685	SlogP: 4.39519	Reactive groups: 0

Topological Properties
Globularity: 0.0767349	Sterimol/B1: 2.58533	Sterimol/B2: 5.30704	Sterimol/B3: 5.71064
Sterimol/B4: 7.29628	Sterimol/L: 18.282

Surface and Volume Properties
Accessible surface: 665.53	Positive charged surface: 439.206	Negative charged surface: 226.324	Volume: 355.625
Hydrophobic surface: 581.594	Hydrophilic surface: 83.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.