MMsINC Database Search


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MMsINC code: MMs03326609

Type: Neutral
Formula: C₂₁H₃₄N₂O

SMILES:

O(Cc1ccccc1C)C(CN1CCCCC1)CN1CCCCC1

InChI:

InChI=1/C21H34N2O/c1-19-10-4-5-11-20(19)18-24-21(16-22-12-6-2-7-13-22)17-23-14-8-3-9-15-23/h4-5,10-11,21H,2-3,6-9,12-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1359 kcal/mol

Physical Properties
Molecular Weight: 330.516 g/mol	logS: -3.27908	SlogP: 4.11842	Reactive groups: 0

Topological Properties
Globularity: 0.177144	Sterimol/B1: 2.37083	Sterimol/B2: 2.49071	Sterimol/B3: 5.90989
Sterimol/B4: 9.80914	Sterimol/L: 16.0426

Surface and Volume Properties
Accessible surface: 636.729	Positive charged surface: 490.912	Negative charged surface: 145.817	Volume: 366.5
Hydrophobic surface: 635.582	Hydrophilic surface: 1.147

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03326610
PUBCHEM-ZINC05620259