MMsINC Database Search


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MMsINC code: MMs00108092

Type: Neutral
Formula: C₂₁H₂₈N₂O₂

SMILES:

O(CC)c1ccc(cc1)CN1CCN(CC1)Cc1ccc(OC)cc1

InChI:

InChI=1/C21H28N2O2/c1-3-25-21-10-6-19(7-11-21)17-23-14-12-22(13-15-23)16-18-4-8-20(24-2)9-5-18/h4-11H,3,12-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.166 kcal/mol

Physical Properties
Molecular Weight: 340.467 g/mol	logS: -3.49893	SlogP: 3.9445	Reactive groups: 0

Topological Properties
Globularity: 0.0541027	Sterimol/B1: 3.13226	Sterimol/B2: 3.22968	Sterimol/B3: 3.95046
Sterimol/B4: 9.08078	Sterimol/L: 17.359

Surface and Volume Properties
Accessible surface: 654.104	Positive charged surface: 497.666	Negative charged surface: 156.438	Volume: 358.875
Hydrophobic surface: 598.95	Hydrophilic surface: 55.154

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00108093
ASINEX-ZINC00283575