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MMsINC code: MMs01889993

Type: Neutral
Formula: C₂₁H₂₇NO₂

SMILES:

O(C)c1ccc(cc1)C(O)C(CN1CCCCC1)c1ccccc1

InChI:

InChI=1/C21H27NO2/c1-24-19-12-10-18(11-13-19)21(23)20(17-8-4-2-5-9-17)16-22-14-6-3-7-15-22/h2,4-5,8-13,20-21,23H,3,6-7,14-16H2,1H3/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9643 kcal/mol

Physical Properties
Molecular Weight: 325.452 g/mol	logS: -3.56225	SlogP: 4.0938	Reactive groups: 0

Topological Properties
Globularity: 0.181026	Sterimol/B1: 3.22852	Sterimol/B2: 4.82467	Sterimol/B3: 5.18388
Sterimol/B4: 5.83955	Sterimol/L: 15.3525

Surface and Volume Properties
Accessible surface: 592.482	Positive charged surface: 427.472	Negative charged surface: 165.009	Volume: 342
Hydrophobic surface: 549.636	Hydrophilic surface: 42.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01889994
IBS-ZINC04729438