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MMsINC code: MMs02246865

Type: Neutral
Formula: C₂₁H₂₈N₂O₂

SMILES:

O(CC(O)CN1CCN(CC1)c1cc(ccc1)C)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.904 kcal/mol

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

Topological Properties
Globularity: 0.0223078	Sterimol/B1: 3.1363	Sterimol/B2: 3.3729	Sterimol/B3: 3.57959
Sterimol/B4: 5.69739	Sterimol/L: 21.1598

Surface and Volume Properties
Accessible surface: 656.345	Positive charged surface: 456.528	Negative charged surface: 199.817	Volume: 357.125
Hydrophobic surface: 603.063	Hydrophilic surface: 53.282

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

MMs02246866
NCID-ZINC01592300