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MMsINC code: MMs00749693

Type: Neutral
Formula: C₂₁H₂₉NO

SMILES:

O(CCNCCCC)c1ccc(cc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C21H29NO/c1-4-5-15-22-16-17-23-20-13-11-19(12-14-20)21(2,3)18-9-7-6-8-10-18/h6-14,22H,4-5,15-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.567 kcal/mol

Physical Properties
Molecular Weight: 311.469 g/mol	logS: -5.39322	SlogP: 4.781	Reactive groups: 0

Topological Properties
Globularity: 0.0492101	Sterimol/B1: 3.60566	Sterimol/B2: 3.62861	Sterimol/B3: 3.64283
Sterimol/B4: 6.77391	Sterimol/L: 18.711

Surface and Volume Properties
Accessible surface: 645.39	Positive charged surface: 454.897	Negative charged surface: 190.493	Volume: 348
Hydrophobic surface: 570.47	Hydrophilic surface: 74.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00749694
CHEMBRIDGE-ZINC03000986