MMsINC Database Search


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MMsINC code: MMs02234220

Type: Neutral
Formula: C₂₁H₂₈N₂O₂

SMILES:

O(CC(O)CN1CCN(CC1)c1ccc(cc1)C)c1ccccc1C

InChI:

InChI=1/C21H28N2O2/c1-17-7-9-19(10-8-17)23-13-11-22(12-14-23)15-20(24)16-25-21-6-4-3-5-18(21)2/h3-10,20,24H,11-16H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.836 kcal/mol

Physical Properties
Molecular Weight: 340.467 g/mol	logS: -3.63559	SlogP: 2.86534	Reactive groups: 0

Topological Properties
Globularity: 0.0217946	Sterimol/B1: 3.43123	Sterimol/B2: 3.48517	Sterimol/B3: 3.51797
Sterimol/B4: 5.28129	Sterimol/L: 21.345

Surface and Volume Properties
Accessible surface: 659.881	Positive charged surface: 455.998	Negative charged surface: 203.883	Volume: 358.375
Hydrophobic surface: 604.593	Hydrophilic surface: 55.288

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

MMs02234221
NCID-ZINC01575375